5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-3-(5-methylfuran-2-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 707515
• 分子式: C15H15F3N6O
• 平均质量: 352.3144096
• 单一同位素质量: 352.12594379
• SMILES: c1(nc(nn1CC(F)(F)F)c1oc(cc1)C)C1c2nc[nH]c2CCN1
• Canonical SMILES: Cc1ccc(o1)c1nn(c(n1)C1NCCc2c1nc[nH]2)CC(F)(F)F
• InChI: InChI=1S/C15H15F3N6O/c1-8-2-3-10(25-8)13-22-14(24(23-13)6-15(16,17)18)12-11-9(4-5-19-12)20-7-21-11/h2-3,7,12,19H,4-6H2,1H3,(H,20,21)
• InChIKey: CVDALPDZYJNRKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-3-(5-methylfuran-2-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-3-(5-methylfuran-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 4-[3-(5-methyl-2-furyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.906918
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.78133184
• LogD (pH = 7.4): 1.6383336
• Log P: 1.6863852
• 摩尔折射率: 105.3505 cm^3
• 极化性: 30.817549 Å^3
• 极化表面积: 84.56 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: 5
• 质子供体: 2
• Log P: 0.98
• LOG S: -1.6
• 极化表面积: 84.56 Å^2
• 可自由旋转的化学键: 4