2-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-(propan-2-yl)propanamide

• ChemBase编号: 642423
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c12c(n[nH]c2CCN(C1)C(C(=O)NC(C)C)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CC(NC(=O)C(N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1)C)C
• InChI: InChI=1S/C24H28N4O/c1-16(2)25-24(29)17(3)28-14-13-22-21(15-28)23(27-26-22)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-12,16-17H,13-15H2,1-3H3,(H,25,29)(H,26,27)
• InChIKey: VFYFEAKJJJZKFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-(propan-2-yl)propanamide
• IUPAC传统名: N-isopropyl-2-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanamide
• 别名: 2-(3-biphenyl-4-yl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-N-isopropylpropanamide

理论计算性质

JChem

• Acid pKa: 14.364151
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.193052
• LogD (pH = 7.4): 3.665709
• Log P: 3.8671799
• 摩尔折射率: 117.9508 cm^3
• 极化性: 47.63909 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: 4.49
• LOG S: -5.87
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5