2,8-dimethyl-N-[(1-methyl-1H-pyrazol-5-yl)methyl]quinoline-4-carboxamide

• ChemBase编号: 737512
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c1(c2c(nc(c1)C)c(ccc2)C)C(=O)NCc1n(ncc1)C
• Canonical SMILES: Cc1cc(C(=O)NCc2ccnn2C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C17H18N4O/c1-11-5-4-6-14-15(9-12(2)20-16(11)14)17(22)18-10-13-7-8-19-21(13)3/h4-9H,10H2,1-3H3,(H,18,22)
• InChIKey: XGZLMMOGCWYUMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-N-[(1-methyl-1H-pyrazol-5-yl)methyl]quinoline-4-carboxamide
• IUPAC传统名: 2,8-dimethyl-N-[(2-methylpyrazol-3-yl)methyl]quinoline-4-carboxamide
• 别名: 2,8-dimethyl-N-[(1-methyl-1H-pyrazol-5-yl)methyl]quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.252636
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9180722
• LogD (pH = 7.4): 1.9222887
• Log P: 1.9223427
• 摩尔折射率: 96.9806 cm^3
• 极化性: 33.31464 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.54
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3