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

• ChemBase编号: 430600
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: c12c(n[nH]c2CCN(C(=O)C(=O)Nc2ccc(F)cc2)C1)CC1CCCC1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)C(=O)N1CCc2c(C1)c(n[nH]2)CC1CCCC1
• InChI: InChI=1S/C20H23FN4O2/c21-14-5-7-15(8-6-14)22-19(26)20(27)25-10-9-17-16(12-25)18(24-23-17)11-13-3-1-2-4-13/h5-8,13H,1-4,9-12H2,(H,22,26)(H,23,24)
• InChIKey: OFWVACSKEDIRCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.417694
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7018592
• LogD (pH = 7.4): 2.7023656
• Log P: 2.7024124
• 摩尔折射率: 101.9132 cm^3
• 极化性: 37.552803 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: 3.22
• LOG S: -4.65
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4