2-ethoxy-3-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}pyridine

• ChemBase编号: 537016
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c12c(CN(C(=O)c3c(nccc3)OCC)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: CCOc1ncccc1C(=O)N1Cc2c(C1)cnn2Cc1ccc(cc1)F
• InChI: InChI=1S/C20H19FN4O2/c1-2-27-19-17(4-3-9-22-19)20(26)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: IWQUKMORCGHCAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-3-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}pyridine
• IUPAC传统名: 2-ethoxy-3-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}pyridine
• 别名: 5-[(2-ethoxypyridin-3-yl)carbonyl]-1-(4-fluorobenzyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5377896
• LogD (pH = 7.4): 2.5378954
• Log P: 2.5378966
• 摩尔折射率: 111.0753 cm^3
• 极化性: 37.025566 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: 1.81
• LOG S: -3.42
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5