1-methyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1H-indole-6-carboxamide

• ChemBase编号: 817837
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: n1(c(nnc1)SCCNC(=O)c1cc2n(ccc2cc1)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)NCCSc1nncn1C
• InChI: InChI=1S/C15H17N5OS/c1-19-7-5-11-3-4-12(9-13(11)19)14(21)16-6-8-22-15-18-17-10-20(15)2/h3-5,7,9-10H,6,8H2,1-2H3,(H,16,21)
• InChIKey: SMDXIARWJWUEEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1H-indole-6-carboxamide
• IUPAC传统名: 1-methyl-N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}indole-6-carboxamide
• 别名: 1-methyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.976991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3691221
• LogD (pH = 7.4): 1.3692555
• Log P: 1.3692572
• 摩尔折射率: 90.6084 cm^3
• 极化性: 34.169018 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 1.7
• LOG S: -2.95
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5