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

• ChemBase编号: 443835
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)NCc1nc(sc1)c1nccnc1
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C19H17N5OS/c1-2-13-14-5-3-4-6-15(14)24-17(13)18(25)22-9-12-11-26-19(23-12)16-10-20-7-8-21-16/h3-8,10-11,24H,2,9H2,1H3,(H,22,25)
• InChIKey: XTQCHNUHIKDPEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.433548
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.464328
• LogD (pH = 7.4): 2.4643285
• Log P: 2.4643288
• 摩尔折射率: 110.3539 cm^3
• 极化性: 39.687363 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 2.38
• LOG S: -3.88
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5