N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase编号: 530017
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)CCn1nnnc1)C)c1ccccc1
• Canonical SMILES: O=C(CCn1cnnn1)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C21H22N6O/c1-14-10-17(12-22-19(28)8-9-27-13-23-25-26-27)21-18(11-14)15(2)20(24-21)16-6-4-3-5-7-16/h3-7,10-11,13,24H,8-9,12H2,1-2H3,(H,22,28)
• InChIKey: OKZZSKNTZADGTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-3-(1,2,3,4-tetrazol-1-yl)propanamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-3-(1H-tetrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.444451
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9017456
• LogD (pH = 7.4): 2.9017456
• Log P: 2.9017456
• 摩尔折射率: 121.8327 cm^3
• 极化性: 43.24892 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.48
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6