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

• ChemBase编号: 485606
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)Nc2ccc(n3nc(cc3C)C)cc2)CC1
• Canonical SMILES: Cc1cc(n(n1)C1CCN(C1)C(=O)Nc1ccc(cc1)n1nc(cc1C)C)C
• InChI: InChI=1S/C21H26N6O/c1-14-11-16(3)26(23-14)19-7-5-18(6-8-19)22-21(28)25-10-9-20(13-25)27-17(4)12-15(2)24-27/h5-8,11-12,20H,9-10,13H2,1-4H3,(H,22,28)
• InChIKey: GCJVPSHSWYENGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.613874
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2461438
• LogD (pH = 7.4): 2.2501755
• Log P: 2.250227
• 摩尔折射率: 122.7942 cm^3
• 极化性: 41.663155 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: 2.7
• LOG S: -4.26
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 3