3-(dimethylamino)-N-[3-methyl-1-(4-methylquinolin-2-yl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 569715
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(c(NC(=O)N2CC(CC2)N(C)C)cc(n1)C)c1nc2c(c(c1)C)cccc2
• Canonical SMILES: CN(C1CCN(C1)C(=O)Nc1cc(nn1c1cc(C)c2c(n1)cccc2)C)C
• InChI: InChI=1S/C21H26N6O/c1-14-11-19(22-18-8-6-5-7-17(14)18)27-20(12-15(2)24-27)23-21(28)26-10-9-16(13-26)25(3)4/h5-8,11-12,16H,9-10,13H2,1-4H3,(H,23,28)
• InChIKey: NIQNFTGBNOLCPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylamino)-N-[3-methyl-1-(4-methylquinolin-2-yl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: 3-(dimethylamino)-N-[5-methyl-2-(4-methylquinolin-2-yl)pyrazol-3-yl]pyrrolidine-1-carboxamide
• 别名: 3-(dimethylamino)-N-[3-methyl-1-(4-methylquinolin-2-yl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.789456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23184946
• LogD (pH = 7.4): 1.439233
• Log P: 2.8636224
• 摩尔折射率: 111.4593 cm^3
• 极化性: 42.89768 Å^3
• 极化表面积: 66.29 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: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.44
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3