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

• ChemBase编号: 752568
• 分子式: C18H18FN5O2
• 平均质量: 355.3662232
• 单一同位素质量: 355.14445306
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)OC)Cc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: COC(=O)C1Cc2nc[nH]c2CN1Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C18H18FN5O2/c1-26-18(25)16-6-14-15(21-10-20-14)9-24(16)8-12-7-22-23-17(12)11-2-4-13(19)5-3-11/h2-5,7,10,16H,6,8-9H2,1H3,(H,20,21)(H,22,23)
• InChIKey: BNBOJYMOABTCCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.305534
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1829747
• LogD (pH = 7.4): 1.8019288
• Log P: 1.826154
• 摩尔折射率: 94.0444 cm^3
• 极化性: 36.761242 Å^3
• 极化表面积: 86.9 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: 2
• Log P: 1.46
• LOG S: -2.03
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 5