2-(1H-1,2,4-triazol-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide

• ChemBase编号: 339969
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)c1c(n2ncnc2)cccc1)C
• Canonical SMILES: Cc1cc(CNC(=O)c2ccccc2n2ncnc2)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C21H21N5O/c1-13-8-16(20-18(9-13)14(2)15(3)25-20)10-23-21(27)17-6-4-5-7-19(17)26-12-22-11-24-26/h4-9,11-12,25H,10H2,1-3H3,(H,23,27)
• InChIKey: NCIXIXCOZCIXDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,2,4-triazol-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide
• IUPAC传统名: 2-(1,2,4-triazol-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide
• 别名: 2-(1H-1,2,4-triazol-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.981128
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4964037
• LogD (pH = 7.4): 3.496499
• Log P: 3.4965003
• 摩尔折射率: 108.5001 cm^3
• 极化性: 41.304974 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 3.36
• LOG S: -4.69
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4