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

• ChemBase编号: 544195
• 分子式: C14H19N3O
• 平均质量: 245.32016
• 单一同位素质量: 245.15281224
• SMILES: c1(ncnn1C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: Cn1ncnc1c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C14H19N3O/c1-14(2,18)9-8-11-4-6-12(7-5-11)13-15-10-16-17(13)3/h4-7,10,18H,8-9H2,1-3H3
• InChIKey: RIDISOCPLSFPAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4022865
• LogD (pH = 7.4): 2.402387
• Log P: 2.4023883
• 摩尔折射率: 94.466 cm^3
• 极化性: 28.032148 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.65
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 4