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

• ChemBase编号: 565611
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c12c(n[nH]c1CCN(C2)CCNC(=O)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CC(=O)NCCN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H24N4O/c1-16(27)23-12-14-26-13-11-21-20(15-26)22(25-24-21)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H,23,27)(H,24,25)
• InChIKey: YKCGCFFQTHVNJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.378427
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.66095763
• LogD (pH = 7.4): 2.2982728
• Log P: 2.6521785
• 摩尔折射率: 108.8796 cm^3
• 极化性: 43.945076 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: 2.59
• LOG S: -4.04
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5