1-tert-butyl-3-cyclopropyl-5-[(2-methylphenyl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 591694
• 分子式: C17H23N3
• 平均质量: 269.38462
• 单一同位素质量: 269.18919775
• SMILES: n1n(c(nc1C1CC1)Cc1c(C)cccc1)C(C)(C)C
• Canonical SMILES: Cc1ccccc1Cc1nc(nn1C(C)(C)C)C1CC1
• InChI: InChI=1S/C17H23N3/c1-12-7-5-6-8-14(12)11-15-18-16(13-9-10-13)19-20(15)17(2,3)4/h5-8,13H,9-11H2,1-4H3
• InChIKey: ZVDFAEUTIKDAIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-3-cyclopropyl-5-[(2-methylphenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-tert-butyl-3-cyclopropyl-5-[(2-methylphenyl)methyl]-1,2,4-triazole
• 别名: 1-tert-butyl-3-cyclopropyl-5-(2-methylbenzyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3292904
• LogD (pH = 7.4): 4.3294973
• Log P: 4.3294997
• 摩尔折射率: 94.1685 cm^3
• 极化性: 31.383541 Å^3
• 极化表面积: 30.71 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: 2
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.79
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 4