N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 742690
• 分子式: C17H18F3N7O
• 平均质量: 393.3663296
• 单一同位素质量: 393.15249289
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)c1cc(n2cnnc2)ncc1)C)C(F)(F)F
• Canonical SMILES: CC(Cn1nc(cc1C(F)(F)F)C)CNC(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C17H18F3N7O/c1-11(8-27-14(17(18,19)20)5-12(2)25-27)7-22-16(28)13-3-4-21-15(6-13)26-9-23-24-10-26/h3-6,9-11H,7-8H2,1-2H3,(H,22,28)
• InChIKey: CCUVQUBWAXCTGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-(2-{[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl}propyl)-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.550162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9244571
• LogD (pH = 7.4): 0.92513543
• Log P: 0.92514414
• 摩尔折射率: 119.0712 cm^3
• 极化性: 34.59051 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.89
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 7