2-{3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyridine-4-carboxamide

• ChemBase编号: 838192
• 分子式: C19H16F3N5O
• 平均质量: 387.3584496
• 单一同位素质量: 387.13069482
• SMILES: c12c(n[nH]c1CCN(C2)c1cc(C(=O)N)ccn1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: NC(=O)c1ccnc(c1)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H16F3N5O/c20-19(21,22)13-3-1-11(2-4-13)17-14-10-27(8-6-15(14)25-26-17)16-9-12(18(23)28)5-7-24-16/h1-5,7,9H,6,8,10H2,(H2,23,28)(H,25,26)
• InChIKey: VAXMPIKOIPSXHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyridine-4-carboxamide
• IUPAC传统名: 2-{3-[4-(trifluoromethyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyridine-4-carboxamide
• 别名: 2-{3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.738684
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9188564
• LogD (pH = 7.4): 2.9786627
• Log P: 2.9794846
• 摩尔折射率: 100.057 cm^3
• 极化性: 36.4939 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.48
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3