N,3-dimethyl-N-phenyl-1-(quinolin-8-yl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 418740
• 分子式: C20H17N5O
• 平均质量: 343.38188
• 单一同位素质量: 343.14331019
• SMILES: c1(n(nc(n1)C)c1c2ncccc2ccc1)C(=O)N(c1ccccc1)C
• Canonical SMILES: Cc1nc(n(n1)c1cccc2c1nccc2)C(=O)N(c1ccccc1)C
• InChI: InChI=1S/C20H17N5O/c1-14-22-19(20(26)24(2)16-10-4-3-5-11-16)25(23-14)17-12-6-8-15-9-7-13-21-18(15)17/h3-13H,1-2H3
• InChIKey: XGKKJCKRIIQNPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-N-phenyl-1-(quinolin-8-yl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N,5-dimethyl-N-phenyl-2-(quinolin-8-yl)-1,2,4-triazole-3-carboxamide
• 别名: N,3-dimethyl-N-phenyl-1-quinolin-8-yl-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2836273
• LogD (pH = 7.4): 3.2857318
• Log P: 3.2857587
• 摩尔折射率: 100.2661 cm^3
• 极化性: 39.395733 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.69
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3