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

• ChemBase编号: 406733
• 分子式: C21H21N3O
• 平均质量: 331.41094
• 单一同位素质量: 331.16846231
• SMILES: c12c(n[nH]c2CCN(C(=O)C2(CC2)C)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(C1(C)CC1)N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C21H21N3O/c1-21(10-11-21)20(25)24-12-9-18-17(13-24)19(23-22-18)16-8-4-6-14-5-2-3-7-15(14)16/h2-8H,9-13H2,1H3,(H,22,23)
• InChIKey: VOCUXFFGXSMDTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.985645
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5351994
• LogD (pH = 7.4): 3.535271
• Log P: 3.5352721
• 摩尔折射率: 98.9714 cm^3
• 极化性: 40.156666 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.83
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2