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

• ChemBase编号: 631707
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: c1(n(nc(n1)C)C(C)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: Cc1nc(n(n1)C(C)C)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C17H25N3O/c1-12(2)20-16(18-13(3)19-20)15-8-6-7-14(11-15)9-10-17(4,5)21/h6-8,11-12,21H,9-10H2,1-5H3
• InChIKey: VSFMMKHCLVZABV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4958453
• LogD (pH = 7.4): 3.4959188
• Log P: 3.4959197
• 摩尔折射率: 108.2578 cm^3
• 极化性: 33.484917 Å^3
• 极化表面积: 50.94 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: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.92
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 5