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

• ChemBase编号: 708006
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c12c(n[nH]c1CCN(C2)CC(=O)NC(C)(C)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(NC(C)(C)C)CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H28N4O/c1-24(2,3)25-22(29)16-28-14-13-21-20(15-28)23(27-26-21)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12H,13-16H2,1-3H3,(H,25,29)(H,26,27)
• InChIKey: NCUKMWBWUYEVTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.361293
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1100776
• LogD (pH = 7.4): 3.4450855
• Log P: 3.5789921
• 摩尔折射率: 118.0951 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