1,6-dimethyl-4-oxo-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 355342
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(c(=O)c2c(n(c1)C)ccc(c2)C)C(=O)NCc1[nH]c(nn1)c1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(cn2C)C(=O)NCc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C21H19N5O2/c1-13-8-9-17-15(10-13)19(27)16(12-26(17)2)21(28)22-11-18-23-20(25-24-18)14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,22,28)(H,23,24,25)
• InChIKey: LTBCYIPDFBFCTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-4-oxo-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 1,6-dimethyl-4-oxo-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]quinoline-3-carboxamide
• 别名: 1,6-dimethyl-4-oxo-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.2038765
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.046535
• LogD (pH = 7.4): 2.0408103
• Log P: 2.0467484
• 摩尔折射率: 119.3001 cm^3
• 极化性: 40.36114 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.4
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4