N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-1-phenyl-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 752860
• 分子式: C18H15N5O2
• 平均质量: 333.344
• 单一同位素质量: 333.12257475
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)NC1CC(=O)Nc2c1cccc2
• Canonical SMILES: O=C1CC(NC(=O)c2cnnn2c2ccccc2)c2c(N1)cccc2
• InChI: InChI=1S/C18H15N5O2/c24-17-10-15(13-8-4-5-9-14(13)20-17)21-18(25)16-11-19-22-23(16)12-6-2-1-3-7-12/h1-9,11,15H,10H2,(H,20,24)(H,21,25)
• InChIKey: HYGIFBAUJLZADV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.966131
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.632798
• LogD (pH = 7.4): 1.6327972
• Log P: 1.6327983
• 摩尔折射率: 93.9154 cm^3
• 极化性: 34.955082 Å^3
• 极化表面积: 88.91 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: 2
• Log P: 1.98
• LOG S: -3.33
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 3