4-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 786287
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: n1(nc(cc1C)C)C1CN(CC1)Cc1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C21H27N3O/c1-16-13-17(2)24(22-16)20-10-12-23(15-20)14-19-7-5-18(6-8-19)9-11-21(3,4)25/h5-8,13,20,25H,10,12,14-15H2,1-4H3
• InChIKey: HHUWHMSSPJZZTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(4-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol
• 别名: 4-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.715977
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.05406357
• LogD (pH = 7.4): 1.697118
• Log P: 2.8270028
• 摩尔折射率: 111.4057 cm^3
• 极化性: 38.904892 Å^3
• 极化表面积: 41.29 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: 2.15
• LOG S: -2.49
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5