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

• ChemBase编号: 652982
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(c(nn(c1)C)C)Cn1c(c2sc(C#CC(O)(C)C)cc2)ncc1
• Canonical SMILES: Cn1nc(c(c1)Cn1ccnc1c1ccc(s1)C#CC(O)(C)C)C
• InChI: InChI=1S/C18H20N4OS/c1-13-14(11-21(4)20-13)12-22-10-9-19-17(22)16-6-5-15(24-16)7-8-18(2,3)23/h5-6,9-11,23H,12H2,1-4H3
• InChIKey: QRYJKLZYMXMXKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.646268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.442681
• LogD (pH = 7.4): 2.6954198
• Log P: 2.7001588
• 摩尔折射率: 115.2974 cm^3
• 极化性: 36.4878 Å^3
• 极化表面积: 55.87 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: 2.09
• LOG S: -3.47
• 极化表面积: 55.87 Å^2
• 可自由旋转的化学键: 5