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

• ChemBase编号: 393241
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c12c(CN(c3c(C(=O)OCC)cccn3)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)c1cccnc1N1Cc2c(C1)cnn2Cc1ccc(cc1)F
• InChI: InChI=1S/C20H19FN4O2/c1-2-27-20(26)17-4-3-9-22-19(17)24-12-15-10-23-25(18(15)13-24)11-14-5-7-16(21)8-6-14/h3-10H,2,11-13H2,1H3
• InChIKey: BYBLNMNCKHKXBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyridine-3-carboxylate
• IUPAC传统名: ethyl 2-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyridine-3-carboxylate
• 别名: ethyl 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): 3.4499435
• LogD (pH = 7.4): 3.5082955
• Log P: 3.5090964
• 摩尔折射率: 112.1942 cm^3
• 极化性: 37.223526 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.96
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6