1-methyl-N-(pyridin-3-ylmethyl)-5-{[4-(trifluoromethoxy)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 390145
• 分子式: C22H22F3N5O2
• 平均质量: 445.4375896
• 单一同位素质量: 445.17255963
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(OC(F)(F)F)cc1)C)C(=O)NCc1cnccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccc(cc1)OC(F)(F)F)C)NCc1cccnc1
• InChI: InChI=1S/C22H22F3N5O2/c1-29-19-8-10-30(13-15-4-6-17(7-5-15)32-22(23,24)25)14-18(19)20(28-29)21(31)27-12-16-3-2-9-26-11-16/h2-7,9,11H,8,10,12-14H2,1H3,(H,27,31)
• InChIKey: DFXDTKQYEDYDBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(pyridin-3-ylmethyl)-5-{[4-(trifluoromethoxy)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-methyl-N-(pyridin-3-ylmethyl)-5-{[4-(trifluoromethoxy)phenyl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-methyl-N-(3-pyridinylmethyl)-5-[4-(trifluoromethoxy)benzyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0258875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7296253
• LogD (pH = 7.4): 3.0807526
• Log P: 3.1962428
• 摩尔折射率: 120.5433 cm^3
• 极化性: 41.73707 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.7
• LOG S: -5.29
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6