N-methyl-5-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 529373
• 分子式: C15H17F3N6O
• 平均质量: 354.3302896
• 单一同位素质量: 354.14159385
• SMILES: c12c([nH]nc2CCN(c2nc(ccn2)CCC(F)(F)F)C1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C15H17F3N6O/c1-19-13(25)12-10-8-24(7-4-11(10)22-23-12)14-20-6-3-9(21-14)2-5-15(16,17)18/h3,6H,2,4-5,7-8H2,1H3,(H,19,25)(H,22,23)
• InChIKey: LYHTZZFKMMDODV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-5-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-methyl-5-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.388565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3866994
• LogD (pH = 7.4): 1.3914448
• Log P: 1.3958881
• 摩尔折射率: 86.584 cm^3
• 极化性: 30.40148 Å^3
• 极化表面积: 86.8 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: 2
• Log P: 0.2
• LOG S: -3.26
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4