3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(1,3-dimethyl-4-phenyl-1H-pyrazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 741771
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(c(c(nn1C)C)c1ccccc1)NC(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)Nc1n(C)nc(c1c1ccccc1)C
• InChI: InChI=1S/C21H26N6O/c1-14-12-15(2)27(23-14)18-10-11-26(13-18)21(28)22-20-19(16(3)24-25(20)4)17-8-6-5-7-9-17/h5-9,12,18H,10-11,13H2,1-4H3,(H,22,28)
• InChIKey: AYJOVGXLJGMXQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(1,3-dimethyl-4-phenyl-1H-pyrazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(2,5-dimethyl-4-phenylpyrazol-3-yl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carboxamide
• 别名: N-(1,3-dimethyl-4-phenyl-1H-pyrazol-5-yl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.084738
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.126163
• LogD (pH = 7.4): 2.1291842
• Log P: 2.1292236
• 摩尔折射率: 132.5757 cm^3
• 极化性: 42.348972 Å^3
• 极化表面积: 67.98 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: 2.92
• LOG S: -4.45
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 3