3,5-dimethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 529431
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)NCCSc1ncn[nH]1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)NCCSc1ncn[nH]1
• InChI: InChI=1S/C15H17N5OS/c1-9-3-4-12-11(7-9)10(2)13(19-12)14(21)16-5-6-22-15-17-8-18-20-15/h3-4,7-8,19H,5-6H2,1-2H3,(H,16,21)(H,17,18,20)
• InChIKey: GLYPQKIGLGTNGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]-1H-indole-2-carboxamide
• 别名: 3,5-dimethyl-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.4075117
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5601122
• LogD (pH = 7.4): 2.2783568
• Log P: 2.565335
• 摩尔折射率: 90.4654 cm^3
• 极化性: 34.168068 Å^3
• 极化表面积: 86.46 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: 3
• 质子供体: 3
• Log P: 3.12
• LOG S: -4.16
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 5