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

• ChemBase编号: 426359
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)[C@@H](n1nnnc1)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)[C@@H](n1cnnn1)C)C
• InChI: InChI=1S/C17H22N6O/c1-5-15-11(3)14-7-10(2)6-13(16(14)20-15)8-18-17(24)12(4)23-9-19-21-22-23/h6-7,9,12,20H,5,8H2,1-4H3,(H,18,24)/t12-/m0/s1
• InChIKey: ZPTADARGJSHIBB-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.156629
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3883543
• LogD (pH = 7.4): 2.3883543
• Log P: 2.3883543
• 摩尔折射率: 106.2872 cm^3
• 极化性: 35.886227 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 2.35
• LOG S: -3.59
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5