1,7-dimethyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 651898
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: n1(c(cc2c1c(ccc2)C)C(=O)NCc1c(n2ncnc2)cccc1)C
• Canonical SMILES: O=C(c1cc2c(n1C)c(C)ccc2)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C20H19N5O/c1-14-6-5-8-15-10-18(24(2)19(14)15)20(26)22-11-16-7-3-4-9-17(16)25-13-21-12-23-25/h3-10,12-13H,11H2,1-2H3,(H,22,26)
• InChIKey: PUZSMRMRKGRJRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7-dimethyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: 1,7-dimethyl-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}indole-2-carboxamide
• 别名: 1,7-dimethyl-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.042517
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9270973
• LogD (pH = 7.4): 2.9271934
• Log P: 2.9271948
• 摩尔折射率: 103.0834 cm^3
• 极化性: 39.542953 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.83
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4