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

• ChemBase编号: 495457
• 分子式: C19H17FN4O2
• 平均质量: 352.3622832
• 单一同位素质量: 352.13355402
• SMILES: c12c(CN(c3c(C(=O)OC)cccn3)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: COC(=O)c1cccnc1N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H17FN4O2/c1-26-19(25)16-3-2-8-21-18(16)23-11-14-9-22-24(17(14)12-23)10-13-4-6-15(20)7-5-13/h2-9H,10-12H2,1H3
• InChIKey: BXYGKYAZCCEQJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyridine-3-carboxylate
• IUPAC传统名: methyl 2-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyridine-3-carboxylate
• 别名: methyl 2-[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]nicotinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.092945
• LogD (pH = 7.4): 3.1514847
• Log P: 3.1522884
• 摩尔折射率: 107.4456 cm^3
• 极化性: 35.39 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.39
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5