{[2-(1h-1,2,3-Benzotriazol-1-Yl)-2-(3,4-Difluorophenyl)Propane-1,3-Diyl]Bis[4,1-Phenylene(Difluorome
Thuốc Gốc
Small Molecule
CTHH: C29H23F6N3O6P2
PTK: 685.4474
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
685.4474
Monoisotopic mass
685.096627737
InChI
InChI=1S/C29H23F6N3O6P2/c30-23-14-13-22(15-24(23)31)27(38-26-4-2-1-3-25(26)36-37-38,16-18-5-9-20(10-6-18)28(32,33)45(39,40)41)17-19-7-11-21(12-8-19)29(34,35)46(42,43)44/h1-15H,16-17H2,(H2,39,40,41)(H2,42,43,44)
InChI Key
InChIKey=BTAGTGWPDROBMG-UHFFFAOYSA-N
IUPAC Name
({4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-(3,4-difluorophenyl)propyl]phenyl}difluoromethyl)phosphonic acid
Traditional IUPAC Name
{4-[2-(1,2,3-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-(3,4-difluorophenyl)propyl]phenyl}difluoromethylphosphonic acid
SMILES
OP(O)(=O)C(F)(F)C1=CC=C(CC(CC2=CC=C(C=C2)C(F)(F)P(O)(O)=O)(N2N=NC3=C2C=CC=C3)C2=CC=C(F)C(F)=C2)C=C1
Độ hòa tan
2.02e-02 g/l
logP
5.12
logS
-4.5
pKa (strongest acidic)
-0.0069
pKa (Strongest Basic)
0.47
PSA
145.77 Å2
Refractivity
166.06 m3·mol-1
Polarizability
57.53 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
8
H Bond Donor Count
4
Physiological Charge
-3
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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