N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylquinoline-2-carboxamide

• ChemBase编号: 680032
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)c1nc2c(cc1)cccc2)C
• Canonical SMILES: O=C(c1ccc2c(n1)cccc2)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C18H20N4O/c1-12-15(13(2)21-20-12)10-11-22(3)18(23)17-9-8-14-6-4-5-7-16(14)19-17/h4-9H,10-11H2,1-3H3,(H,20,21)
• InChIKey: OZMCJXASTYDNNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.186694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.459596
• LogD (pH = 7.4): 2.46295
• Log P: 2.4629931
• 摩尔折射率: 91.2753 cm^3
• 极化性: 35.241272 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.09
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4