2-methyl-3-[5-(3-methylfuran-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)pyridine

• ChemBase编号: 434583
• 分子式: C19H17F3N4O2
• 平均质量: 390.3590896
• 单一同位素质量: 390.13036046
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(cco2)C)C1)c1c(nc(C(F)(F)F)cc1)C
• Canonical SMILES: Cc1nc(ccc1c1n[nH]c2c1CN(CC2)C(=O)c1occc1C)C(F)(F)F
• InChI: InChI=1S/C19H17F3N4O2/c1-10-6-8-28-17(10)18(27)26-7-5-14-13(9-26)16(25-24-14)12-3-4-15(19(20,21)22)23-11(12)2/h3-4,6,8H,5,7,9H2,1-2H3,(H,24,25)
• InChIKey: NWMOZADEOCVUII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[5-(3-methylfuran-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)pyridine
• IUPAC传统名: 2-methyl-3-[5-(3-methylfuran-2-carbonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)pyridine
• 别名: 5-(3-methyl-2-furoyl)-3-[2-methyl-6-(trifluoromethyl)pyridin-3-yl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.990319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8151393
• LogD (pH = 7.4): 2.8152225
• Log P: 2.8152237
• 摩尔折射率: 96.7599 cm^3
• 极化性: 35.91051 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.29
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2