N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 680583
• 分子式: C19H17N7O
• 平均质量: 359.38458
• 单一同位素质量: 359.1494582
• SMILES: n1(c2ncc(C(=O)N(Cc3cc(n4nccc4)ccc3)C)cc2)cnnc1
• Canonical SMILES: CN(C(=O)c1ccc(nc1)n1cnnc1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H17N7O/c1-24(12-15-4-2-5-17(10-15)26-9-3-8-23-26)19(27)16-6-7-18(20-11-16)25-13-21-22-14-25/h2-11,13-14H,12H2,1H3
• InChIKey: WQFNZMWVRLYZNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2605616
• LogD (pH = 7.4): 1.261022
• Log P: 1.2610278
• 摩尔折射率: 114.2253 cm^3
• 极化性: 38.15276 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.05
• LOG S: -3.17
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5