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

• ChemBase编号: 837054
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NCCSc1n(cnn1)C
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)NCCSc1nncn1C
• InChI: InChI=1S/C15H17N5OS/c1-19-9-12(11-5-3-4-6-13(11)19)14(21)16-7-8-22-15-18-17-10-20(15)2/h3-6,9-10H,7-8H2,1-2H3,(H,16,21)
• InChIKey: YAPVSUSZQUKVAR-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-3-carboxamide
• IUPAC传统名: 1-methyl-N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}indole-3-carboxamide
• 别名: 1-methyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.171528
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3691223
• LogD (pH = 7.4): 1.3692555
• Log P: 1.3692572
• 摩尔折射率: 90.6084 cm^3
• 极化性: 34.173767 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