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

• ChemBase编号: 497208
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1(nc(c(c1C)c1cc2c(nccc2)cc1)C)CC(=O)Nc1n(nc(c1)C)C
• Canonical SMILES: O=C(Nc1cc(nn1C)C)Cn1nc(c(c1C)c1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C21H22N6O/c1-13-10-19(26(4)24-13)23-20(28)12-27-15(3)21(14(2)25-27)17-7-8-18-16(11-17)6-5-9-22-18/h5-11H,12H2,1-4H3,(H,23,28)
• InChIKey: LMYMGQRVXURVHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.066895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.065971
• LogD (pH = 7.4): 2.0973086
• Log P: 2.0977237
• 摩尔折射率: 130.8702 cm^3
• 极化性: 43.05047 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: 1.72
• LOG S: -3.4
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4