3-ethyl-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-indole-2-carboxamide

• ChemBase编号: 594244
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)NCCc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C20H20N6O/c1-2-14-15-7-3-4-8-16(15)23-18(14)20(27)22-11-9-17-24-19(26-25-17)13-6-5-10-21-12-13/h3-8,10,12,23H,2,9,11H2,1H3,(H,22,27)(H,24,25,26)
• InChIKey: DJHZZODUUMAVEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-indole-2-carboxamide
• IUPAC传统名: 3-ethyl-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}-1H-indole-2-carboxamide
• 别名: 3-ethyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.985345
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.7620912
• LogD (pH = 7.4): 2.6730456
• Log P: 2.7702808
• 摩尔折射率: 115.394 cm^3
• 极化性: 40.567303 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.31
• LOG S: -3.8
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6