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

• ChemBase编号: 853394
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: c12c(n[nH]c2CCN(C(=O)C(=O)NC2CCCCCC2)C1)c1c(F)cccc1
• Canonical SMILES: O=C(C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1F)NC1CCCCCC1
• InChI: InChI=1S/C21H25FN4O2/c22-17-10-6-5-9-15(17)19-16-13-26(12-11-18(16)24-25-19)21(28)20(27)23-14-7-3-1-2-4-8-14/h5-6,9-10,14H,1-4,7-8,11-13H2,(H,23,27)(H,24,25)
• InChIKey: ZVUOSXRBBIJKDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.312364
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.97282
• LogD (pH = 7.4): 2.9728484
• Log P: 2.9728534
• 摩尔折射率: 104.9664 cm^3
• 极化性: 40.80293 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.46
• LOG S: -4.96
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3