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

• ChemBase编号: 865344
• 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)c2n(ncc2)CCC)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: CCCn1nccc1C(=O)N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C23H23N5O/c1-2-13-28-21(10-12-24-28)23(29)27-14-11-20-19(15-27)22(26-25-20)18-9-5-7-16-6-3-4-8-17(16)18/h3-10,12H,2,11,13-15H2,1H3,(H,25,26)
• InChIKey: QCAVMDCXYKDYMC-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]-1-propyl-1H-pyrazole
• IUPAC传统名: 5-[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-propylpyrazole
• 别名: 3-(1-naphthyl)-5-[(1-propyl-1H-pyrazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.985525
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2807415
• LogD (pH = 7.4): 3.2808263
• Log P: 3.2808275
• 摩尔折射率: 125.7952 cm^3
• 极化性: 45.11266 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -4.03
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4