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

• ChemBase编号: 397507
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: n1(nc(cc1C)C)C1CN(Cc2sc(C#CC(O)(C)C)cc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C19H25N3OS/c1-14-11-15(2)22(20-14)16-8-10-21(12-16)13-18-6-5-17(24-18)7-9-19(3,4)23/h5-6,11,16,23H,8,10,12-13H2,1-4H3
• InChIKey: RXDIQAMQPVKWRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.649411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15951334
• LogD (pH = 7.4): 1.9326063
• Log P: 2.8723235
• 摩尔折射率: 108.0797 cm^3
• 极化性: 37.555637 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: 2.26
• LOG S: -2.62
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5