ethyl 2-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-6-methylpyrimidine-4-carboxylate

• ChemBase编号: 779547
• 分子式: C20H20FN5O2
• 平均质量: 381.4035032
• 单一同位素质量: 381.16010313
• SMILES: c12c(n[nH]c1CCN(c1nc(C(=O)OCC)cc(n1)C)C2)c1cc(F)ccc1
• Canonical SMILES: CCOC(=O)c1cc(C)nc(n1)N1CCc2c(C1)c(n[nH]2)c1cccc(c1)F
• InChI: InChI=1S/C20H20FN5O2/c1-3-28-19(27)17-9-12(2)22-20(23-17)26-8-7-16-15(11-26)18(25-24-16)13-5-4-6-14(21)10-13/h4-6,9-10H,3,7-8,11H2,1-2H3,(H,24,25)
• InChIKey: RNHBGPGOSIEQTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-6-methylpyrimidine-4-carboxylate
• IUPAC传统名: ethyl 2-[3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-6-methylpyrimidine-4-carboxylate
• 别名: ethyl 2-[3-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-6-methyl-4-pyrimidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.327414
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4490623
• LogD (pH = 7.4): 3.4496856
• Log P: 3.4496937
• 摩尔折射率: 104.6684 cm^3
• 极化性: 39.44717 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.46
• LOG S: -5.85
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 3