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

• ChemBase编号: 344281
• 分子式: C19H16FN5
• 平均质量: 333.3622432
• 单一同位素质量: 333.13897376
• SMILES: c12c(CN(c3c(C#N)ccc(n3)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: N#Cc1ccc(nc1N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C19H16FN5/c1-13-2-5-15(8-21)19(23-13)24-11-16-9-22-25(18(16)12-24)10-14-3-6-17(20)7-4-14/h2-7,9H,10-12H2,1H3
• InChIKey: CIVLBYIEJFNRGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1324344
• LogD (pH = 7.4): 3.1362293
• Log P: 3.1362777
• 摩尔折射率: 105.7334 cm^3
• 极化性: 34.532585 Å^3
• 极化表面积: 57.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.93
• 极化表面积: 57.74 Å^2
• 可自由旋转的化学键: 3