5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol

• ChemBase编号: 415654
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)c2c(nc(nc2)c2ccc(cc2)C)O)CC1
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C21H23N5O2/c1-13-4-6-16(7-5-13)19-22-11-18(20(27)23-19)21(28)25-9-8-17(12-25)26-15(3)10-14(2)24-26/h4-7,10-11,17H,8-9,12H2,1-3H3,(H,22,23,27)
• InChIKey: AOOAMXLSEHJRHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol
• IUPAC传统名: 5-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol
• 别名: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]carbonyl}-2-(4-methylphenyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.786004
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.595815
• LogD (pH = 7.4): 3.5983787
• Log P: 3.5985875
• 摩尔折射率: 129.641 cm^3
• 极化性: 40.588238 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.63
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3