2-ethyl-4-{[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrimidine

• ChemBase编号: 684298
• 分子式: C23H23N5
• 平均质量: 369.46222
• 单一同位素质量: 369.19534576
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc(ncc1)CC)c1c2c(ccc1)cccc2
• Canonical SMILES: CCc1nccc(n1)CN1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C23H23N5/c1-2-22-24-12-10-17(25-22)14-28-13-11-21-20(15-28)23(27-26-21)19-9-5-7-16-6-3-4-8-18(16)19/h3-10,12H,2,11,13-15H2,1H3,(H,26,27)
• InChIKey: JHKOXJVOWIKHNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-{[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrimidine
• IUPAC传统名: 2-ethyl-4-{[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrimidine
• 别名: 5-[(2-ethylpyrimidin-4-yl)methyl]-3-(1-naphthyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Log P: 4.078973
• 摩尔折射率: 112.806 cm^3
• 极化性: 45.203037 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.31184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5168588
• LogD (pH = 7.4): 3.9175563

Provided by Chembridge

• Log P: 3.0
• LOG S: -3.45
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1