5-methoxy-1-methyl-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 789650
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCc1nc(n[nH]1)c1ccncc1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C19H18N6O2/c1-25-15-4-3-14(27-2)9-13(15)10-16(25)19(26)21-11-17-22-18(24-23-17)12-5-7-20-8-6-12/h3-10H,11H2,1-2H3,(H,21,26)(H,22,23,24)
• InChIKey: JJZFQPKJOSYQJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-1-methyl-N-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}indole-2-carboxamide
• 别名: 5-methoxy-1-methyl-N-{[3-(4-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.7634945
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6954942
• LogD (pH = 7.4): 1.5479449
• Log P: 1.6989571
• 摩尔折射率: 112.4123 cm^3
• 极化性: 39.384583 Å^3
• 极化表面积: 97.72 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: 2
• Log P: 1.1
• LOG S: -2.78
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 5