4-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2,6-dimethylpyrimidine

• ChemBase编号: 442041
• 分子式: C19H18FN5O
• 平均质量: 351.3775232
• 单一同位素质量: 351.14953844
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nc(nc(c2)C)C)C1)c1c(F)cccc1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1F
• InChI: InChI=1S/C19H18FN5O/c1-11-9-17(22-12(2)21-11)19(26)25-8-7-16-14(10-25)18(24-23-16)13-5-3-4-6-15(13)20/h3-6,9H,7-8,10H2,1-2H3,(H,23,24)
• InChIKey: OYVCDDAIULVCJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2,6-dimethylpyrimidine
• IUPAC传统名: 4-[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2,6-dimethylpyrimidine
• 别名: 5-[(2,6-dimethylpyrimidin-4-yl)carbonyl]-3-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.335367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.321564
• LogD (pH = 7.4): 2.3216975
• Log P: 2.3216999
• 摩尔折射率: 97.0161 cm^3
• 极化性: 36.71451 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.62
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2