3-(1-{2-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-1H-imidazol-1-yl}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 325906
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1([nH]c(=O)[nH]n1)C(n1c(c2sc(C#CC(O)(C)C)cc2)ncc1)C
• Canonical SMILES: O=c1[nH]nc([nH]1)C(n1ccnc1c1ccc(s1)C#CC(O)(C)C)C
• InChI: InChI=1S/C16H17N5O2S/c1-10(13-18-15(22)20-19-13)21-9-8-17-14(21)12-5-4-11(24-12)6-7-16(2,3)23/h4-5,8-10,23H,1-3H3,(H2,18,19,20,22)
• InChIKey: AUOYCUZOBQYMKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-1H-imidazol-1-yl}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(1-{2-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]imidazol-1-yl}ethyl)-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-(1-{2-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-thienyl]-1H-imidazol-1-yl}ethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.344793
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8865938
• LogD (pH = 7.4): 2.0793269
• Log P: 2.1266904
• 摩尔折射率: 98.2903 cm^3
• 极化性: 34.557014 Å^3
• 极化表面积: 91.54 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: 3
• Log P: 0.63
• LOG S: -2.24
• 极化表面积: 99.59 Å^2
• 可自由旋转的化学键: 5