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

• ChemBase编号: 453669
• 分子式: C18H14FN5
• 平均质量: 319.3356632
• 单一同位素质量: 319.12332369
• SMILES: c12c(CN(c3c(C#N)cccn3)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: N#Cc1cccnc1N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H14FN5/c19-16-5-3-13(4-6-16)10-24-17-12-23(11-15(17)9-22-24)18-14(8-20)2-1-7-21-18/h1-7,9H,10-12H2
• InChIKey: UHNKRUWINULNKR-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}pyridine-3-carbonitrile
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyridine-3-carbonitrile
• 别名: 2-[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0041332
• LogD (pH = 7.4): 3.0048978
• Log P: 3.0049076
• 摩尔折射率: 101.1419 cm^3
• 极化性: 32.77084 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: 1.92
• LOG S: -3.43
• 极化表面积: 57.74 Å^2
• 可自由旋转的化学键: 3