methyl 6-{[3-(4-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyridine-2-carboxylate

• ChemBase编号: 719236
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc(C(=O)OC)ccc1)c1ccc(cc1)F
• Canonical SMILES: COC(=O)c1cccc(n1)CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)F
• InChI: InChI=1S/C20H19FN4O2/c1-27-20(26)18-4-2-3-15(22-18)11-25-10-9-17-16(12-25)19(24-23-17)13-5-7-14(21)8-6-13/h2-8H,9-12H2,1H3,(H,23,24)
• InChIKey: YXHJIHFZOUXNAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.419016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3888118
• LogD (pH = 7.4): 2.7563627
• Log P: 2.9033923
• 摩尔折射率: 100.153 cm^3
• 极化性: 38.933857 Å^3
• 极化表面积: 71.11 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: 2.41
• LOG S: -2.92
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5