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

• ChemBase编号: 551092
• 分子式: C21H18N4O
• 平均质量: 342.39382
• 单一同位素质量: 342.14806122
• SMILES: c12c(n[nH]c2CCN(C(=O)C2(CC2)C#N)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: N#CC1(CC1)C(=O)N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C21H18N4O/c22-13-21(9-10-21)20(26)25-11-8-18-17(12-25)19(24-23-18)16-7-3-5-14-4-1-2-6-15(14)16/h1-7H,8-12H2,(H,23,24)
• InChIKey: RRZMTDGSQIGOQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]cyclopropane-1-carbonitrile
• IUPAC传统名: 1-[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]cyclopropane-1-carbonitrile
• 别名: 1-{[3-(1-naphthyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}cyclopropanecarbonitrile

理论计算性质

JChem

• Acid pKa: 13.985641
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.784841
• LogD (pH = 7.4): 2.7849126
• Log P: 2.7849135
• 摩尔折射率: 99.6679 cm^3
• 极化性: 39.9548 Å^3
• 极化表面积: 72.78 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: 1
• Log P: 2.23
• LOG S: -3.87
• 极化表面积: 72.78 Å^2
• 可自由旋转的化学键: 2