2-methoxy-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 421348
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1c2c(nc(c1)OC)cccc2)C
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C16H17N5O2/c1-9(15-18-10(2)20-21-15)17-16(22)12-8-14(23-3)19-13-7-5-4-6-11(12)13/h4-9H,1-3H3,(H,17,22)(H,18,20,21)
• InChIKey: WHGIWLLJTMBSNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 2-methoxy-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide
• 别名: 2-methoxy-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.027062
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1636362
• LogD (pH = 7.4): 2.1542118
• Log P: 2.1640582
• 摩尔折射率: 86.6505 cm^3
• 极化性: 33.26296 Å^3
• 极化表面积: 92.79 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: 5
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.27
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 4