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

• ChemBase编号: 577631
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1(nc(cc1C)C)CCNC(=O)c1c2c(nc(c1)OC)cccc2
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)NCCn1nc(cc1C)C
• InChI: InChI=1S/C18H20N4O2/c1-12-10-13(2)22(21-12)9-8-19-18(23)15-11-17(24-3)20-16-7-5-4-6-14(15)16/h4-7,10-11H,8-9H2,1-3H3,(H,19,23)
• InChIKey: BJCMQFORHHFOJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.572474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1995275
• LogD (pH = 7.4): 2.2024777
• Log P: 2.2025156
• 摩尔折射率: 103.4647 cm^3
• 极化性: 35.90634 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: 2.33
• LOG S: -3.56
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5