N-(4-{[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)acetamide

• ChemBase编号: 848589
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: c12c(n[nH]c1CCN(C2)Cc1ccc(NC(=O)C)cc1)c1c(F)cccc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCc2c(C1)c(n[nH]2)c1ccccc1F
• InChI: InChI=1S/C21H21FN4O/c1-14(27)23-16-8-6-15(7-9-16)12-26-11-10-20-18(13-26)21(25-24-20)17-4-2-3-5-19(17)22/h2-9H,10-13H2,1H3,(H,23,27)(H,24,25)
• InChIKey: HDKQVWUNNQDVEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.888321
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0373974
• LogD (pH = 7.4): 2.6984627
• Log P: 3.0879757
• 摩尔折射率: 106.0418 cm^3
• 极化性: 40.291363 Å^3
• 极化表面积: 61.02 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: 3.2
• LOG S: -4.61
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4