1-tert-butyl-5-(methoxymethyl)-3-(1-phenylcyclopropyl)-1H-1,2,4-triazole

• ChemBase编号: 465093
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(nn(c(n1)COC)C(C)(C)C)C1(CC1)c1ccccc1
• Canonical SMILES: COCc1nc(nn1C(C)(C)C)C1(CC1)c1ccccc1
• InChI: InChI=1S/C17H23N3O/c1-16(2,3)20-14(12-21-4)18-15(19-20)17(10-11-17)13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3
• InChIKey: RXIVPIHURSCPDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-5-(methoxymethyl)-3-(1-phenylcyclopropyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-tert-butyl-5-(methoxymethyl)-3-(1-phenylcyclopropyl)-1,2,4-triazole
• 别名: 1-tert-butyl-5-(methoxymethyl)-3-(1-phenylcyclopropyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5410597
• LogD (pH = 7.4): 3.5410674
• Log P: 3.5410676
• 摩尔折射率: 105.9492 cm^3
• 极化性: 32.2163 Å^3
• 极化表面积: 39.94 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: 0
• Log P: 2.7
• LOG S: -3.59
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5