N-[2-(1H-indol-1-yl)ethyl]-N-methyl-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 659730
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)N(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C20H19N5O/c1-23(13-14-24-12-11-16-7-5-6-10-19(16)24)20(26)18-15-25(22-21-18)17-8-3-2-4-9-17/h2-12,15H,13-14H2,1H3
• InChIKey: CKQCLAOLVSOWPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-N-methyl-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.48619
• LogD (pH = 7.4): 3.48619
• Log P: 3.48619
• 摩尔折射率: 101.3487 cm^3
• 极化性: 39.714928 Å^3
• 极化表面积: 55.95 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: 0
• Log P: 2.5
• LOG S: -3.85
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5