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

• ChemBase编号: 539393
• 分子式: C16H17F3N6O
• 平均质量: 366.3409896
• 单一同位素质量: 366.14159385
• SMILES: c1(c2c3c([nH]n2)CCN(C3)C)nc(nn1CC(F)(F)F)c1oc(cc1)C
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)c1nc(nn1CC(F)(F)F)c1ccc(o1)C
• InChI: InChI=1S/C16H17F3N6O/c1-9-3-4-12(26-9)14-20-15(25(23-14)8-16(17,18)19)13-10-7-24(2)6-5-11(10)21-22-13/h3-4H,5-8H2,1-2H3,(H,21,22)
• InChIKey: PLVXTRBQHJSPHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.2442665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5867716
• LogD (pH = 7.4): 1.1272364
• Log P: 2.5716746
• 摩尔折射率: 122.7945 cm^3
• 极化性: 33.256363 Å^3
• 极化表面积: 75.77 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: 1
• Log P: 2.33
• LOG S: -2.85
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 4