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

• ChemBase编号: 522865
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(n(ccn1)CCn1cnnc1)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: CC(C#Cc1ccc(cc1)c1nccn1CCn1cnnc1)(O)C
• InChI: InChI=1S/C18H19N5O/c1-18(2,24)8-7-15-3-5-16(6-4-15)17-19-9-10-23(17)12-11-22-13-20-21-14-22/h3-6,9-10,13-14,24H,11-12H2,1-2H3
• InChIKey: HIKDQJPMWDWOFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.712466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8461687
• LogD (pH = 7.4): 1.43091
• Log P: 1.4533433
• 摩尔折射率: 102.6726 cm^3
• 极化性: 35.17368 Å^3
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.85
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 6