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

• ChemBase编号: 787219
• 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(Cc3cn(nc3)c3ccccc3)C)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)N(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C19H17N7O/c1-24(11-15-9-23-26(12-15)17-5-3-2-4-6-17)19(27)16-7-8-18(20-10-16)25-13-21-22-14-25/h2-10,12-14H,11H2,1H3
• InChIKey: INVSKMOTQBNDAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-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): 1.2605875
• LogD (pH = 7.4): 1.2610222
• Log P: 1.2610278
• 摩尔折射率: 114.2253 cm^3
• 极化性: 38.153046 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