1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-3-(2-methylphenyl)pyrrolidin-3-ol

• ChemBase编号: 615065
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CC(c3c(C)cccc3)(CC2)O)cc1
• Canonical SMILES: Cc1cc(n(n1)c1ccc(cc1)C(=O)N1CCC(C1)(O)c1ccccc1C)C
• InChI: InChI=1S/C23H25N3O2/c1-16-6-4-5-7-21(16)23(28)12-13-25(15-23)22(27)19-8-10-20(11-9-19)26-18(3)14-17(2)24-26/h4-11,14,28H,12-13,15H2,1-3H3
• InChIKey: JHMFIKBXNZWKGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-3-(2-methylphenyl)pyrrolidin-3-ol
• IUPAC传统名: 1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-3-(2-methylphenyl)pyrrolidin-3-ol
• 别名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-3-(2-methylphenyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.6597595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1064367
• LogD (pH = 7.4): 3.1077344
• Log P: 3.1077514
• 摩尔折射率: 111.435 cm^3
• 极化性: 42.376778 Å^3
• 极化表面积: 58.36 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: 2.42
• LOG S: -4.0
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3