3-ethyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H-indole-2-carboxamide

• ChemBase编号: 723190
• 分子式: C15H18N6OS
• 平均质量: 330.40802
• 单一同位素质量: 330.12628023
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C15H18N6OS/c1-3-10-11-6-4-5-7-12(11)17-13(10)14(22)16-8-9-23-15-18-19-20-21(15)2/h4-7,17H,3,8-9H2,1-2H3,(H,16,22)
• InChIKey: WXZICUUZZQTLII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H-indole-2-carboxamide
• IUPAC传统名: 3-ethyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H-indole-2-carboxamide
• 别名: 3-ethyl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.442274
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2582836
• LogD (pH = 7.4): 2.2582834
• Log P: 2.2582839
• 摩尔折射率: 104.6403 cm^3
• 极化性: 35.15578 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: 2.42
• LOG S: -3.67
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6