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

• ChemBase编号: 636780
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(c(nc2c(c1)cccc2C)C)C(=O)NCc1n(nc(c1)C)C
• Canonical SMILES: Cc1cc(n(n1)C)CNC(=O)c1cc2cccc(c2nc1C)C
• InChI: InChI=1S/C18H20N4O/c1-11-6-5-7-14-9-16(13(3)20-17(11)14)18(23)19-10-15-8-12(2)21-22(15)4/h5-9H,10H2,1-4H3,(H,19,23)
• InChIKey: NAXXDDIPOOTSCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.662004
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.040889
• LogD (pH = 7.4): 2.0535493
• Log P: 2.0537128
• 摩尔折射率: 101.5721 cm^3
• 极化性: 35.075726 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: 2.56
• LOG S: -3.63
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3