4-[5-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)furan-2-yl]-2-methylbut-3-yn-2-ol

• ChemBase编号: 590283
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: c1(nc(nn1c1ccccc1)C1CC1)c1oc(C#CC(O)(C)C)cc1
• Canonical SMILES: CC(C#Cc1ccc(o1)c1nc(nn1c1ccccc1)C1CC1)(O)C
• InChI: InChI=1S/C20H19N3O2/c1-20(2,24)13-12-16-10-11-17(25-16)19-21-18(14-8-9-14)22-23(19)15-6-4-3-5-7-15/h3-7,10-11,14,24H,8-9H2,1-2H3
• InChIKey: ZLYQLLJDYNZZFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)furan-2-yl]-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-[5-(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)furan-2-yl]-2-methylbut-3-yn-2-ol
• 别名: 4-[5-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-2-furyl]-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.586666
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7303486
• LogD (pH = 7.4): 3.7303498
• Log P: 3.7303503
• 摩尔折射率: 104.4922 cm^3
• 极化性: 37.11222 Å^3
• 极化表面积: 64.08 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: 1
• Log P: 3.42
• LOG S: -4.55
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 5