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

• ChemBase编号: 346479
• 分子式: C24H25F2N5O2
• 平均质量: 453.4844064
• 单一同位素质量: 453.19763151
• SMILES: c12c(nn(c1CCN(C(=O)c1c(c(F)ccc1)F)C2)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1cccc(c1F)F)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C24H25F2N5O2/c1-15(2)13-31-20-8-10-30(24(33)17-6-3-7-19(25)21(17)26)14-18(20)22(29-31)23(32)28-12-16-5-4-9-27-11-16/h3-7,9,11,15H,8,10,12-14H2,1-2H3,(H,28,32)
• InChIKey: PRWKVCMIWFMUCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-difluorobenzoyl)-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(2,3-difluorobenzoyl)-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(2,3-difluorobenzoyl)-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: 13.903116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5789058
• LogD (pH = 7.4): 2.6504204
• Log P: 2.651434
• 摩尔折射率: 131.9791 cm^3
• 极化性: 44.43218 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -6.38
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5