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

• ChemBase编号: 595633
• 分子式: C19H16FN5O
• 平均质量: 349.3616432
• 单一同位素质量: 349.13388838
• SMILES: c12c(CN(C2)c2c(c(ncc2)OC)C#N)cnn1Cc1ccc(F)cc1
• Canonical SMILES: COc1nccc(c1C#N)N1Cc2c(C1)cnn2Cc1ccc(cc1)F
• InChI: InChI=1S/C19H16FN5O/c1-26-19-16(8-21)17(6-7-22-19)24-11-14-9-23-25(18(14)12-24)10-13-2-4-15(20)5-3-13/h2-7,9H,10-12H2,1H3
• InChIKey: LWVJPGHKMGQSTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8454928
• LogD (pH = 7.4): 2.8472145
• Log P: 2.8472364
• 摩尔折射率: 107.6051 cm^3
• 极化性: 35.309727 Å^3
• 极化表面积: 66.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.34
• 极化表面积: 66.97 Å^2
• 可自由旋转的化学键: 4