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

• ChemBase编号: 332565
• 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(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(NC(=O)CN1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C24H28N4O/c1-17(2)25-22(29)16-28-14-13-21-20(15-28)24(27-26-21)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,23H,13-16H2,1-2H3,(H,25,29)(H,26,27)
• InChIKey: MAMKBKVJYNJDSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.321421
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2958977
• LogD (pH = 7.4): 3.2177517
• Log P: 3.2606146
• 摩尔折射率: 117.5394 cm^3
• 极化性: 44.750343 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.15
• LOG S: -5.58
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6