1-[5-(4-methyl-1H-imidazol-5-yl)-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl]butan-2-ol

• ChemBase编号: 835000
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(nc(nn1CC(O)CC)C1(CC1)c1ccccc1)c1c(nc[nH]1)C
• Canonical SMILES: CCC(Cn1nc(nc1c1[nH]cnc1C)C1(CC1)c1ccccc1)O
• InChI: InChI=1S/C19H23N5O/c1-3-15(25)11-24-17(16-13(2)20-12-21-16)22-18(23-24)19(9-10-19)14-7-5-4-6-8-14/h4-8,12,15,25H,3,9-11H2,1-2H3,(H,20,21)
• InChIKey: ZCMALUMUEFFYJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(4-methyl-1H-imidazol-5-yl)-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl]butan-2-ol
• IUPAC传统名: 1-[5-(5-methyl-3H-imidazol-4-yl)-3-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl]butan-2-ol
• 别名: 1-[5-(4-methyl-1H-imidazol-5-yl)-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl]butan-2-ol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.852696
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.527321
• LogD (pH = 7.4): 2.7960322
• Log P: 2.8010821
• 摩尔折射率: 129.01 cm^3
• 极化性: 37.30966 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6