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

• ChemBase编号: 391462
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: c12c(n[nH]c1CCN(C2)CC(=O)NC(c1ccccc1)C)c1cc(F)ccc1
• Canonical SMILES: O=C(NC(c1ccccc1)C)CN1CCc2c(C1)c(n[nH]2)c1cccc(c1)F
• InChI: InChI=1S/C22H23FN4O/c1-15(16-6-3-2-4-7-16)24-21(28)14-27-11-10-20-19(13-27)22(26-25-20)17-8-5-9-18(23)12-17/h2-9,12,15H,10-11,13-14H2,1H3,(H,24,28)(H,25,26)
• InChIKey: XLHPHXMXEWNVRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.646432
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9163717
• LogD (pH = 7.4): 3.0788186
• Log P: 3.1615572
• 摩尔折射率: 108.4011 cm^3
• 极化性: 42.141846 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.5
• LOG S: -4.95
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5