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

• ChemBase编号: 711843
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c12c(n[nH]c2CCN(C(=O)c2[nH]nc(c2)CCC)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C23H23N5O/c1-2-6-16-13-21(26-24-16)23(29)28-12-11-20-19(14-28)22(27-25-20)18-10-5-8-15-7-3-4-9-17(15)18/h3-5,7-10,13H,2,6,11-12,14H2,1H3,(H,24,26)(H,25,27)
• InChIKey: HFZRAPRHNVUMNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3-propyl-1H-pyrazole
• IUPAC传统名: 3-[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-propyl-2H-pyrazole
• 别名: 3-(1-naphthyl)-5-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.763486
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5540793
• LogD (pH = 7.4): 3.5524628
• Log P: 3.5542958
• 摩尔折射率: 115.126 cm^3
• 极化性: 45.112976 Å^3

Provided by Chembridge

• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.55