2-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-(2-methylpropyl)-2-oxoacetamide

• ChemBase编号: 730903
• 分子式: C18H20F2N4O2
• 平均质量: 362.3738064
• 单一同位素质量: 362.15543234
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C(=O)NCC(C)C)c1cc(c(cc1)F)F
• Canonical SMILES: CC(CNC(=O)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C18H20F2N4O2/c1-10(2)8-21-17(25)18(26)24-6-5-15-12(9-24)16(23-22-15)11-3-4-13(19)14(20)7-11/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: QUKFECXGNICWML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-(2-methylpropyl)-2-oxoacetamide
• IUPAC传统名: 2-[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-(2-methylpropyl)-2-oxoacetamide
• 别名: 2-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-N-isobutyl-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 12.08907
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.115934
• LogD (pH = 7.4): 2.1160104
• Log P: 2.1160195
• 摩尔折射率: 93.3118 cm^3
• 极化性: 35.719032 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.22
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4