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

• ChemBase编号: 317475
• 分子式: C24H24F3N5O2
• 平均质量: 471.4748696
• 单一同位素质量: 471.18820969
• SMILES: c12c(nn(c1CCN(C(=O)c1c(c(ccc1F)F)F)C2)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1c(F)ccc(c1F)F)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C24H24F3N5O2/c1-14(2)12-32-19-7-9-31(24(34)20-17(25)5-6-18(26)21(20)27)13-16(19)22(30-32)23(33)29-11-15-4-3-8-28-10-15/h3-6,8,10,14H,7,9,11-13H2,1-2H3,(H,29,33)
• InChIKey: BWAGLSCILOTKFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-5-(2,3,6-trifluorobenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-5-(2,3,6-trifluorobenzoyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-isobutyl-N-(3-pyridinylmethyl)-5-(2,3,6-trifluorobenzoyl)-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): 2.721608
• LogD (pH = 7.4): 2.7931223
• Log P: 2.794136
• 摩尔折射率: 132.1955 cm^3
• 极化性: 44.194786 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: 2.65
• LOG S: -7.06
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5