N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-[4-(8-methoxy-2-methylquinolin-5-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 362896
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: c1(n(nc(c1)C)C)NC(=O)Cn1ncc(c2c3c(nc(cc3)C)c(cc2)OC)c1
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1cnn(c1)CC(=O)Nc1cc(nn1C)C
• InChI: InChI=1S/C21H22N6O2/c1-13-5-6-17-16(7-8-18(29-4)21(17)23-13)15-10-22-27(11-15)12-20(28)24-19-9-14(2)25-26(19)3/h5-11H,12H2,1-4H3,(H,24,28)
• InChIKey: JLPGBNBZZOYGOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-[4-(8-methoxy-2-methylquinolin-5-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-(2,5-dimethylpyrazol-3-yl)-2-[4-(8-methoxy-2-methylquinolin-5-yl)pyrazol-1-yl]acetamide
• 别名: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-[4-(8-methoxy-2-methylquinolin-5-yl)-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.067151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7371564
• LogD (pH = 7.4): 1.7404482
• Log P: 1.7404913
• 摩尔折射率: 132.1837 cm^3
• 极化性: 43.79658 Å^3
• 极化表面积: 86.86 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: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.27
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 5