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

• ChemBase编号: 779861
• 分子式: C19H16N6OS
• 平均质量: 376.43494
• 单一同位素质量: 376.11063016
• SMILES: c1(n(c2cc(n3nnnc3)ccc2)ccn1)c1sc(C#CC(O)(C)C)cc1
• Canonical SMILES: CC(C#Cc1ccc(s1)c1nccn1c1cccc(c1)n1cnnn1)(O)C
• InChI: InChI=1S/C19H16N6OS/c1-19(2,26)9-8-16-6-7-17(27-16)18-20-10-11-24(18)14-4-3-5-15(12-14)25-13-21-22-23-25/h3-7,10-13,26H,1-2H3
• InChIKey: CVVSVHHGFSANED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.646064
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9562528
• LogD (pH = 7.4): 3.1093934
• Log P: 3.1118383
• 摩尔折射率: 124.2217 cm^3
• 极化性: 40.401283 Å^3
• 极化表面积: 81.65 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: 5
• 质子供体: 1
• Log P: 3.7
• LOG S: -5.1
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 5