2-ethyl-5-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrimidine

• ChemBase编号: 790509
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cnc(nc2)CC)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C23H21N5O/c1-2-21-24-12-16(13-25-21)23(29)28-11-10-20-19(14-28)22(27-26-20)18-9-5-7-15-6-3-4-8-17(15)18/h3-9,12-13H,2,10-11,14H2,1H3,(H,26,27)
• InChIKey: UBHQUXZEWWGPLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.985533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2366436
• LogD (pH = 7.4): 3.2367268
• Log P: 3.236728
• 摩尔折射率: 113.6573 cm^3
• 极化性: 44.673187 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -4.01
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3