2-[3,5-dimethyl-4-(quinolin-6-yl)-1H-pyrazol-1-yl]-N-(1-methyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 596196
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1(nc(c(c1C)c1cc2c(nccc2)cc1)C)CC(=O)Nc1n(ncc1)C
• Canonical SMILES: O=C(Nc1ccnn1C)Cn1nc(c(c1C)c1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C20H20N6O/c1-13-20(16-6-7-17-15(11-16)5-4-9-21-17)14(2)26(24-13)12-19(27)23-18-8-10-22-25(18)3/h4-11H,12H2,1-3H3,(H,23,27)
• InChIKey: GUYNWIDWDQNHCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-dimethyl-4-(quinolin-6-yl)-1H-pyrazol-1-yl]-N-(1-methyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-[3,5-dimethyl-4-(quinolin-6-yl)pyrazol-1-yl]-N-(2-methylpyrazol-3-yl)acetamide
• 别名: 2-(3,5-dimethyl-4-quinolin-6-yl-1H-pyrazol-1-yl)-N-(1-methyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.076982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9351903
• LogD (pH = 7.4): 1.965946
• Log P: 1.9663537
• 摩尔折射率: 126.2787 cm^3
• 极化性: 41.28743 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.07
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4