2-methyl-4-(5-{1-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1H-imidazol-2-yl}thiophen-2-yl)but-3-yn-2-ol

• ChemBase编号: 359627
• 分子式: C21H19N5OS
• 平均质量: 389.47346
• 单一同位素质量: 389.13103125
• SMILES: c1(n(c2ccc(c3nnc([nH]3)C)cc2)ccn1)c1sc(C#CC(O)(C)C)cc1
• Canonical SMILES: Cc1nnc([nH]1)c1ccc(cc1)n1ccnc1c1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C21H19N5OS/c1-14-23-19(25-24-14)15-4-6-16(7-5-15)26-13-12-22-20(26)18-9-8-17(28-18)10-11-21(2,3)27/h4-9,12-13,27H,1-3H3,(H,23,24,25)
• InChIKey: HEYKUMLQZPELBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.682934
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9858217
• LogD (pH = 7.4): 3.140523
• Log P: 3.1433272
• 摩尔折射率: 140.0001 cm^3
• 极化性: 43.03829 Å^3
• 极化表面积: 79.62 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: 4
• 质子供体: 2
• Log P: 3.23
• LOG S: -4.8
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5