5-[1-(methoxymethyl)cyclopropyl]-1-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 482779
• 分子式: C15H19N3O
• 平均质量: 257.33086
• 单一同位素质量: 257.15281224
• SMILES: C1(c2n(ncn2)CCc2ccccc2)(CC1)COC
• Canonical SMILES: COCC1(CC1)c1ncnn1CCc1ccccc1
• InChI: InChI=1S/C15H19N3O/c1-19-11-15(8-9-15)14-16-12-17-18(14)10-7-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3
• InChIKey: GDBWYEVXHQHXIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(methoxymethyl)cyclopropyl]-1-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[1-(methoxymethyl)cyclopropyl]-1-(2-phenylethyl)-1,2,4-triazole
• 别名: 5-[1-(methoxymethyl)cyclopropyl]-1-(2-phenylethyl)-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): 2.5487053
• LogD (pH = 7.4): 2.548948
• Log P: 2.5489511
• 摩尔折射率: 86.3699 cm^3
• 极化性: 28.46214 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.44
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 6