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

• ChemBase编号: 424304
• 分子式: C21H18FN3O3
• 平均质量: 379.3843232
• 单一同位素质量: 379.13321967
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1ccc(C(=O)OC)cc1)c1cc(F)ccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)N1CCc2c(C1)c(n[nH]2)c1cccc(c1)F
• InChI: InChI=1S/C21H18FN3O3/c1-28-21(27)14-7-5-13(6-8-14)20(26)25-10-9-18-17(12-25)19(24-23-18)15-3-2-4-16(22)11-15/h2-8,11H,9-10,12H2,1H3,(H,23,24)
• InChIKey: LHBLQMSHVMMOSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzoate
• IUPAC传统名: methyl 4-[3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]benzoate
• 别名: methyl 4-{[3-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}benzoate

理论计算性质

JChem

• Acid pKa: 14.007941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2102592
• LogD (pH = 7.4): 3.210337
• Log P: 3.210338
• 摩尔折射率: 103.5332 cm^3
• 极化性: 39.38262 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -5.53
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 3