1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-3-(2-methylphenyl)pyrrolidin-3-ol

• ChemBase编号: 533804
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: c1(cn(nc1C)c1ccccc1)CN1CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: Cc1nn(cc1CN1CCC(C1)(O)c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C22H25N3O/c1-17-8-6-7-11-21(17)22(26)12-13-24(16-22)14-19-15-25(23-18(19)2)20-9-4-3-5-10-20/h3-11,15,26H,12-14,16H2,1-2H3
• InChIKey: JWSRRGAVEAYJBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-3-(2-methylphenyl)pyrrolidin-3-ol
• IUPAC传统名: 1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylphenyl)pyrrolidin-3-ol
• 别名: 3-(2-methylphenyl)-1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.679711
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46531627
• LogD (pH = 7.4): 2.1412911
• Log P: 3.5515943
• 摩尔折射率: 105.9562 cm^3
• 极化性: 41.187626 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -3.48
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4