8-chloro-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]quinoline-2-carboxamide

• ChemBase编号: 620089
• 分子式: C17H17ClN4O2
• 平均质量: 344.79548
• 单一同位素质量: 344.10400348
• SMILES: c1(n(ncc1)C)C(NC(=O)c1nc2c(Cl)cccc2cc1)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C17H17ClN4O2/c1-22-15(8-9-19-22)14(10-24-2)21-17(23)13-7-6-11-4-3-5-12(18)16(11)20-13/h3-9,14H,10H2,1-2H3,(H,21,23)
• InChIKey: SEVLVIPHMQTJMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.007893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2801368
• LogD (pH = 7.4): 2.2802365
• Log P: 2.2802377
• 摩尔折射率: 102.4944 cm^3
• 极化性: 36.05296 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.79
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5