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

• ChemBase编号: 731621
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: n1(nc(nc1c1ccc(C#CC(O)(C)C)cc1)C1CC1)c1c(cncc1)C
• Canonical SMILES: Cc1cnccc1n1nc(nc1c1ccc(cc1)C#CC(O)(C)C)C1CC1
• InChI: InChI=1S/C22H22N4O/c1-15-14-23-13-11-19(15)26-21(24-20(25-26)17-8-9-17)18-6-4-16(5-7-18)10-12-22(2,3)27/h4-7,11,13-14,17,27H,8-9H2,1-3H3
• InChIKey: YXLRZWWRCJENKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.711477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0732968
• LogD (pH = 7.4): 3.6323647
• Log P: 4.0651665
• 摩尔折射率: 115.1081 cm^3
• 极化性: 41.107265 Å^3
• 极化表面积: 63.83 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: 3.14
• LOG S: -4.49
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 5