1-{3-[(2-methoxyphenyl)methyl]-5-(propan-2-yl)-1H-1,2,4-triazol-1-yl}butan-2-ol

• ChemBase编号: 325161
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: n1(c(nc(n1)Cc1c(OC)cccc1)C(C)C)CC(O)CC
• Canonical SMILES: CCC(Cn1nc(nc1C(C)C)Cc1ccccc1OC)O
• InChI: InChI=1S/C17H25N3O2/c1-5-14(21)11-20-17(12(2)3)18-16(19-20)10-13-8-6-7-9-15(13)22-4/h6-9,12,14,21H,5,10-11H2,1-4H3
• InChIKey: IUWNUVUXQJXJOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2-methoxyphenyl)methyl]-5-(propan-2-yl)-1H-1,2,4-triazol-1-yl}butan-2-ol
• IUPAC传统名: 1-{5-isopropyl-3-[(2-methoxyphenyl)methyl]-1,2,4-triazol-1-yl}butan-2-ol
• 别名: 1-[5-isopropyl-3-(2-methoxybenzyl)-1H-1,2,4-triazol-1-yl]butan-2-ol

理论计算性质

JChem

• Acid pKa: 14.7280445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4002674
• LogD (pH = 7.4): 3.4005785
• Log P: 3.4005826
• 摩尔折射率: 98.8222 cm^3
• 极化性: 33.474968 Å^3
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.52
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 7