N-methyl-5-{[4-(trifluoromethoxy)phenyl]methyl}-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 468656
• 分子式: C16H17F3N4O2
• 平均质量: 354.3269896
• 单一同位素质量: 354.13036046
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1ccc(OC(F)(F)F)cc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C16H17F3N4O2/c1-20-15(24)14-12-9-23(7-6-13(12)21-22-14)8-10-2-4-11(5-3-10)25-16(17,18)19/h2-5H,6-9H2,1H3,(H,20,24)(H,21,22)
• InChIKey: WMPBYXYTJCTFIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[4-(trifluoromethoxy)phenyl]methyl}-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-5-{[4-(trifluoromethoxy)phenyl]methyl}-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-methyl-5-[4-(trifluoromethoxy)benzyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.396874
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1672854
• LogD (pH = 7.4): 2.3465343
• Log P: 2.4384408
• 摩尔折射率: 82.5554 cm^3
• 极化性: 31.383213 Å^3
• 极化表面积: 70.25 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: 0.66
• LOG S: -2.35
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5