3-(ethoxymethyl)-5-(1-methylcyclopropyl)-1-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 716738
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(nc(nn1CCc1ccccc1)COCC)C1(CC1)C
• Canonical SMILES: CCOCc1nc(n(n1)CCc1ccccc1)C1(C)CC1
• InChI: InChI=1S/C17H23N3O/c1-3-21-13-15-18-16(17(2)10-11-17)20(19-15)12-9-14-7-5-4-6-8-14/h4-8H,3,9-13H2,1-2H3
• InChIKey: PKRFUKFFOKZNMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(ethoxymethyl)-5-(1-methylcyclopropyl)-1-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(ethoxymethyl)-5-(1-methylcyclopropyl)-1-(2-phenylethyl)-1,2,4-triazole
• 别名: 3-(ethoxymethyl)-5-(1-methylcyclopropyl)-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): 3.8185785
• LogD (pH = 7.4): 3.8186247
• Log P: 3.8186255
• 摩尔折射率: 95.6704 cm^3
• 极化性: 32.143795 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.95
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 7