(1-tert-butyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)(3-chlorophenyl)methanol

• ChemBase编号: 462739
• 分子式: C16H20ClN3O
• 平均质量: 305.8025
• 单一同位素质量: 305.12948996
• SMILES: c1(nc(nn1C(C)(C)C)C1CC1)C(c1cc(Cl)ccc1)O
• Canonical SMILES: Clc1cccc(c1)C(c1nc(nn1C(C)(C)C)C1CC1)O
• InChI: InChI=1S/C16H20ClN3O/c1-16(2,3)20-15(18-14(19-20)10-7-8-10)13(21)11-5-4-6-12(17)9-11/h4-6,9-10,13,21H,7-8H2,1-3H3
• InChIKey: JZLBTACJPRSJCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.614629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.685859
• LogD (pH = 7.4): 3.6858647
• Log P: 3.6858675
• 摩尔折射率: 95.2703 cm^3
• 极化性: 32.173916 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: 2.6
• LOG S: -3.65
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 4