{4-[(2s,4e)-2-(1,3-Benzothiazol-2-Yl)-2-(1h-1,2,3-Benzotriazol-1-Yl)-5-Phenylpent-4-Enyl]Phenyl}(Dif
Thuốc Gốc
Small Molecule
CTHH: C31H25F2N4O3PS
PTK: 602.591
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C31H25F2N4O3PS
Phân tử khối
602.591
Monoisotopic mass
602.135304298
InChI
InChI=1S/C31H25F2N4O3PS/c32-31(33,41(38,39)40)24-18-16-23(17-19-24)21-30(20-8-11-22-9-2-1-3-10-22,29-34-26-13-5-7-15-28(26)42-29)37-27-14-6-4-12-25(27)35-36-37/h1-19H,20-21H2,(H2,38,39,40)/b11-8+/t30-/m0/s1
InChI Key
InChIKey=GBLDYRVJENYQNH-GHGCAVAYSA-N
IUPAC Name
({4-[(2S,4E)-2-(1,3-benzothiazol-2-yl)-2-(1H-1,2,3-benzotriazol-1-yl)-5-phenylpent-4-en-1-yl]phenyl}difluoromethyl)phosphonic acid
Traditional IUPAC Name
{4-[(2S,4E)-2-(1,3-benzothiazol-2-yl)-2-(1,2,3-benzotriazol-1-yl)-5-phenylpent-4-en-1-yl]phenyl}difluoromethylphosphonic acid
SMILES
C(=C/C1=CC=CC=C1)\C[C@](CC1=CC=C(C=C1)C(F)(F)P(O)(O)=O)(C1=NC2=C(C=CC=C2)S1)N1N=NC2=C1C=CC=C2
Độ hòa tan
4.10e-03 g/l
logP
5.84
logS
-5.2
pKa (strongest acidic)
0.72
pKa (Strongest Basic)
2.02
PSA
101.13 Å2
Refractivity
169.77 m3·mol-1
Polarizability
59.59 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
6
H Bond Donor Count
2
Physiological Charge
-1
Number of Rings
6
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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