N-cyclopropyl-N-(1H-indol-5-ylmethyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 443486
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: n1(c2ncc(C(=O)N(C3CC3)Cc3cc4c([nH]cc4)cc3)cc2)cnnc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc2c(c1)cc[nH]2)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C20H18N6O/c27-20(16-2-6-19(22-10-16)25-12-23-24-13-25)26(17-3-4-17)11-14-1-5-18-15(9-14)7-8-21-18/h1-2,5-10,12-13,17,21H,3-4,11H2
• InChIKey: TYRNXJZXNXRUDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 16.408274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7391288
• LogD (pH = 7.4): 1.7395307
• Log P: 1.7395358
• 摩尔折射率: 114.1613 cm^3
• 极化性: 39.22805 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.19
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5