2-methyl-4-oxo-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

• ChemBase编号: 827152
• 分子式: C14H17N5O2S
• 平均质量: 319.38208
• 单一同位素质量: 319.11029581
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)NCCSc1ncn[nH]1
• Canonical SMILES: O=C(c1c(C)[nH]c2c1C(=O)CCC2)NCCSc1ncn[nH]1
• InChI: InChI=1S/C14H17N5O2S/c1-8-11(12-9(18-8)3-2-4-10(12)20)13(21)15-5-6-22-14-16-7-17-19-14/h7,18H,2-6H2,1H3,(H,15,21)(H,16,17,19)
• InChIKey: SUVCBTJCVIQFHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-oxo-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1H-indole-3-carboxamide
• IUPAC传统名: 2-methyl-4-oxo-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]-1,5,6,7-tetrahydroindole-3-carboxamide
• 别名: 2-methyl-4-oxo-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.4073877
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.86592305
• LogD (pH = 7.4): 0.58406204
• Log P: 0.8711471
• 摩尔折射率: 87.6277 cm^3
• 极化性: 31.671417 Å^3
• 极化表面积: 103.53 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: 0.09
• LOG S: -2.92
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 5