1-(cyclohexylmethyl)-5-(1H-imidazol-4-ylmethyl)-3-(oxolan-3-yl)-1H-1,2,4-triazole

• ChemBase编号: 622757
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1c(n(nc1C1COCC1)CC1CCCCC1)Cc1nc[nH]c1
• Canonical SMILES: C1CCC(CC1)Cn1nc(nc1Cc1c[nH]cn1)C1COCC1
• InChI: InChI=1S/C17H25N5O/c1-2-4-13(5-3-1)10-22-16(8-15-9-18-12-19-15)20-17(21-22)14-6-7-23-11-14/h9,12-14H,1-8,10-11H2,(H,18,19)
• InChIKey: WGHWQQDKPFONLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-(1H-imidazol-4-ylmethyl)-3-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(cyclohexylmethyl)-5-(1H-imidazol-4-ylmethyl)-3-(oxolan-3-yl)-1,2,4-triazole
• 别名: 1-(cyclohexylmethyl)-5-(1H-imidazol-4-ylmethyl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 13.606245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5932254
• LogD (pH = 7.4): 2.3953977
• Log P: 2.4447298
• 摩尔折射率: 100.246 cm^3
• 极化性: 33.76751 Å^3
• 极化表面积: 68.62 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: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.7
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5