N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 486928
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCc1cc(c2nnn[nH]2)ccc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCc1cccc(c1)c1[nH]nnn1
• InChI: InChI=1S/C21H22N6O/c1-12-7-13(2)20-18(8-12)17(14(3)23-20)10-19(28)22-11-15-5-4-6-16(9-15)21-24-26-27-25-21/h4-9,23H,10-11H2,1-3H3,(H,22,28)(H,24,25,26,27)
• InChIKey: VWCXLHBBXNOVEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[3-(1H-tetrazol-5-yl)benzyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 4.2918215
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2681851
• LogD (pH = 7.4): 1.7594754
• Log P: 3.3579268
• 摩尔折射率: 122.3779 cm^3
• 极化性: 42.487144 Å^3
• 极化表面积: 99.35 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: 3
• Log P: 3.09
• LOG S: -4.57
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5