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

• ChemBase编号: 729696
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c12c(n[nH]c1CCN(C2)CCC(=O)NC(C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(NC(=O)CCN1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2)C
• InChI: InChI=1S/C22H26N4O/c1-15(2)23-21(27)11-13-26-12-10-20-19(14-26)22(25-24-20)18-9-5-7-16-6-3-4-8-17(16)18/h3-9,15H,10-14H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: OYTNNIYTULGCFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.300178
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.32521525
• LogD (pH = 7.4): 2.096931
• Log P: 2.8776796
• 摩尔折射率: 109.4703 cm^3
• 极化性: 44.181324 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: 3.28
• LOG S: -4.64
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5