1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(2-methylphenyl)pyrrolidin-3-ol

• ChemBase编号: 453900
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1([nH]nc(c1)CN1CC(c2c(C)cccc2)(CC1)O)C(C)(C)C
• Canonical SMILES: Cc1ccccc1C1(O)CCN(C1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C19H27N3O/c1-14-7-5-6-8-16(14)19(23)9-10-22(13-19)12-15-11-17(21-20-15)18(2,3)4/h5-8,11,23H,9-10,12-13H2,1-4H3,(H,20,21)
• InChIKey: FCNYAWJUBAPZRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(2-methylphenyl)pyrrolidin-3-ol
• IUPAC传统名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(2-methylphenyl)pyrrolidin-3-ol
• 别名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(2-methylphenyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.480456
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0395432
• LogD (pH = 7.4): 2.733849
• Log P: 3.185119
• 摩尔折射率: 94.7116 cm^3
• 极化性: 36.408066 Å^3
• 极化表面积: 52.15 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: 2
• Log P: 2.65
• LOG S: -2.74
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4