4-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 830712
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)c2ccc(cc2)CCC(O)(C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C21H29N3O2/c1-15-13-16(2)24(22-15)19-10-12-23(14-19)20(25)18-7-5-17(6-8-18)9-11-21(3,4)26/h5-8,13,19,26H,9-12,14H2,1-4H3
• InChIKey: GFZUTWDDIVNCEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]carbonyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4402153
• LogD (pH = 7.4): 2.4429493
• Log P: 2.4429843
• 摩尔折射率: 115.4589 cm^3
• 极化性: 39.47107 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5