4-cyclohexyl-3-{[2-(5-methylfuran-2-yl)-1H-imidazol-1-yl]methyl}-4H-1,2,4-triazole

• ChemBase编号: 388436
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(n(cnn1)C1CCCCC1)Cn1c(c2oc(cc2)C)ncc1
• Canonical SMILES: Cc1ccc(o1)c1nccn1Cc1nncn1C1CCCCC1
• InChI: InChI=1S/C17H21N5O/c1-13-7-8-15(23-13)17-18-9-10-21(17)11-16-20-19-12-22(16)14-5-3-2-4-6-14/h7-10,12,14H,2-6,11H2,1H3
• InChIKey: VENOPRDDAPBDOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclohexyl-3-{[2-(5-methylfuran-2-yl)-1H-imidazol-1-yl]methyl}-4H-1,2,4-triazole
• IUPAC传统名: 4-cyclohexyl-3-{[2-(5-methylfuran-2-yl)imidazol-1-yl]methyl}-1,2,4-triazole
• 别名: 4-cyclohexyl-3-{[2-(5-methyl-2-furyl)-1H-imidazol-1-yl]methyl}-4H-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): 2.0164359
• LogD (pH = 7.4): 2.10344
• Log P: 2.1046946
• 摩尔折射率: 99.5732 cm^3
• 极化性: 33.581635 Å^3
• 极化表面积: 61.67 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: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.28
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 4