4-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]azepane

• ChemBase编号: 367844
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C1CCNCCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2)C1CCNCCC1
• InChI: InChI=1S/C23H26N4O/c28-23(17-7-4-12-24-13-10-17)27-14-11-21-20(15-27)22(26-25-21)19-9-3-6-16-5-1-2-8-18(16)19/h1-3,5-6,8-9,17,24H,4,7,10-15H2,(H,25,26)
• InChIKey: PKTGJIJITDVQLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]azepane
• IUPAC传统名: 4-[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]azepane
• 别名: 5-(azepan-4-ylcarbonyl)-3-(1-naphthyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.98578
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.48643968
• LogD (pH = 7.4): -0.09922745
• Log P: 2.7476082
• 摩尔折射率: 112.1038 cm^3
• 极化性: 45.36744 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.49
• LOG S: -4.91
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2