(5-tert-butyl-1-methyl-1H-1,2,4-triazol-3-yl)(phenyl)methanol

• ChemBase编号: 330029
• 分子式: C14H19N3O
• 平均质量: 245.32016
• 单一同位素质量: 245.15281224
• SMILES: n1c(nn(c1C(C)(C)C)C)C(c1ccccc1)O
• Canonical SMILES: OC(c1nn(c(n1)C(C)(C)C)C)c1ccccc1
• InChI: InChI=1S/C14H19N3O/c1-14(2,3)13-15-12(16-17(13)4)11(18)10-8-6-5-7-9-10/h5-9,11,18H,1-4H3
• InChIKey: TUECXYVIEKPCEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-tert-butyl-1-methyl-1H-1,2,4-triazol-3-yl)(phenyl)methanol
• IUPAC传统名: (5-tert-butyl-1-methyl-1,2,4-triazol-3-yl)(phenyl)methanol
• 别名: (5-tert-butyl-1-methyl-1H-1,2,4-triazol-3-yl)(phenyl)methanol

理论计算性质

JChem

• Acid pKa: 12.397213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.26677
• LogD (pH = 7.4): 3.2668037
• Log P: 3.2668087
• 摩尔折射率: 82.9631 cm^3
• 极化性: 27.345266 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.72
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 3