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

• ChemBase编号: 662329
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)NC1CC(=O)Nc2c1cccc2
• Canonical SMILES: O=C1CC(NC(=O)c2nnn(c2)C2CCCCCC2)c2c(N1)cccc2
• InChI: InChI=1S/C19H23N5O2/c25-18-11-16(14-9-5-6-10-15(14)20-18)21-19(26)17-12-24(23-22-17)13-7-3-1-2-4-8-13/h5-6,9-10,12-13,16H,1-4,7-8,11H2,(H,20,25)(H,21,26)
• InChIKey: FRCFVDYEJKHUFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.465658
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.684528
• LogD (pH = 7.4): 2.684525
• Log P: 2.684528
• 摩尔折射率: 109.8228 cm^3
• 极化性: 36.793606 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: 1.58
• LOG S: -3.13
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 3