4-{4-[3-cyclopropyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 333164
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1(nc(nc1c1ccc(cc1)CCC(O)(C)C)C1CC1)c1ncccc1
• Canonical SMILES: CC(CCc1ccc(cc1)c1nc(nn1c1ccccn1)C1CC1)(O)C
• InChI: InChI=1S/C21H24N4O/c1-21(2,26)13-12-15-6-8-17(9-7-15)20-23-19(16-10-11-16)24-25(20)18-5-3-4-14-22-18/h3-9,14,16,26H,10-13H2,1-2H3
• InChIKey: IVNMNUXXAGREKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.494954
• LogD (pH = 7.4): 4.4950213
• Log P: 4.4950223
• 摩尔折射率: 114.1045 cm^3
• 极化性: 39.6962 Å^3
• 极化表面积: 63.83 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: 2.86
• LOG S: -4.18
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 6