5-[(2,6-difluorophenyl)methyl]-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 404880
• 分子式: C24H27F2N5O
• 平均质量: 439.5008864
• 单一同位素质量: 439.21836695
• SMILES: c12c(nn(c1CCN(C2)Cc1c(F)cccc1F)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)Cc1c(F)cccc1F)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C24H27F2N5O/c1-16(2)13-31-22-8-10-30(14-18-20(25)6-3-7-21(18)26)15-19(22)23(29-31)24(32)28-12-17-5-4-9-27-11-17/h3-7,9,11,16H,8,10,12-15H2,1-2H3,(H,28,32)
• InChIKey: VVJANBLDPKMJRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,6-difluorophenyl)methyl]-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[(2,6-difluorophenyl)methyl]-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(2,6-difluorobenzyl)-1-isobutyl-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.019322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8053262
• LogD (pH = 7.4): 3.2850947
• Log P: 3.2948384
• 摩尔折射率: 131.65 cm^3
• 极化性: 44.819946 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 3.41
• LOG S: -5.28
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6