N-{2,2-DIFLUORO-2-[(2R)-PIPERIDIN-2-YL]ETHYL}-2-[2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL][1,3]OXAZOLO[4,5-C]
Thuốc Gốc
Small Molecule
CTHH: C22H23F2N7O
PTK: 439.4611
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
439.4611
Monoisotopic mass
439.193214803
InChI
InChI=1S/C22H23F2N7O/c23-22(24,18-7-3-4-9-26-18)12-28-21-20-17(8-10-27-21)32-19(30-20)11-15-5-1-2-6-16(15)31-14-25-13-29-31/h1-2,5-6,8,10,13-14,18,26H,3-4,7,9,11-12H2,(H,27,28)/t18-/m1/s1
InChI Key
InChIKey=VYJOAYZRCNHDNG-GOSISDBHSA-N
IUPAC Name
N-{2,2-difluoro-2-[(2R)-piperidin-2-yl]ethyl}-2-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-[1,3]oxazolo[4,5-c]pyridin-4-amine
Traditional IUPAC Name
N-{2,2-difluoro-2-[(2R)-piperidin-2-yl]ethyl}-2-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}-[1,3]oxazolo[4,5-c]pyridin-4-amine
SMILES
[H][C@@]1(CCCCN1)C(F)(F)CNC1=NC=CC2=C1N=C(CC1=CC=CC=C1N1C=NC=N1)O2
Độ hòa tan
1.03e-01 g/l
logP
2.77
logS
-3.6
pKa (strongest acidic)
14.35
pKa (Strongest Basic)
7.06
PSA
93.69 Å2
Refractivity
116.98 m3·mol-1
Polarizability
44.42 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
6
H Bond Donor Count
2
Physiological Charge
1
Number of Rings
5
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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