4-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-4H-1,2,4-triazole

• ChemBase编号: 714915
• 分子式: C14H17N3
• 平均质量: 227.30488
• 单一同位素质量: 227.14224756
• SMILES: C1(C(C1)(C)C)(Cn1cnnc1)c1ccccc1
• Canonical SMILES: CC1(C)CC1(Cn1cnnc1)c1ccccc1
• InChI: InChI=1S/C14H17N3/c1-13(2)8-14(13,9-17-10-15-16-11-17)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3
• InChIKey: AHNBCIRMTJUDMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-4H-1,2,4-triazole
• IUPAC传统名: 4-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1,2,4-triazole
• 别名: 4-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-4H-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): 1.9971749
• LogD (pH = 7.4): 1.9974451
• Log P: 1.9974486
• 摩尔折射率: 69.5845 cm^3
• 极化性: 26.02195 Å^3
• 极化表面积: 30.71 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: 2
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.08
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 3