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

• ChemBase编号: 595587
• 分子式: C18H17N3OS
• 平均质量: 323.41208
• 单一同位素质量: 323.10923318
• SMILES: c1(n(ccn1)Cc1ncccc1)c1sc(C#CC(O)(C)C)cc1
• Canonical SMILES: CC(C#Cc1ccc(s1)c1nccn1Cc1ccccn1)(O)C
• InChI: InChI=1S/C18H17N3OS/c1-18(2,22)9-8-15-6-7-16(23-15)17-20-11-12-21(17)13-14-5-3-4-10-19-14/h3-7,10-12,22H,13H2,1-2H3
• InChIKey: LXCWFRCDAZSWOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.646263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6533132
• LogD (pH = 7.4): 2.9986532
• Log P: 3.004728
• 摩尔折射率: 99.1234 cm^3
• 极化性: 35.25698 Å^3
• 极化表面积: 50.94 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: 2.19
• LOG S: -2.13
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 5