N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,8-dimethylquinoline-4-carboxamide

• ChemBase编号: 771573
• 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)CNC(=O)c1c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: Cc1cc(C(=O)NCc2c(C)n[nH]c2C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H20N4O/c1-10-6-5-7-14-15(8-11(2)20-17(10)14)18(23)19-9-16-12(3)21-22-13(16)4/h5-8H,9H2,1-4H3,(H,19,23)(H,21,22)
• InChIKey: YURSXUGVWIMJSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.78966
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2025836
• LogD (pH = 7.4): 2.2095084
• Log P: 2.2095969
• 摩尔折射率: 91.6283 cm^3
• 极化性: 35.078632 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 3.0
• LOG S: -4.01
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3