1-(5-fluoro-2-methylphenyl)-3-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}urea

• ChemBase编号: 489701
• 分子式: C19H26FN5O
• 平均质量: 359.4410432
• 单一同位素质量: 359.2121387
• SMILES: n12c(cc(n1)CNC(=O)Nc1cc(ccc1C)F)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)Nc1cc(F)ccc1C)C
• InChI: InChI=1S/C19H26FN5O/c1-13(2)11-24-6-7-25-17(12-24)9-16(23-25)10-21-19(26)22-18-8-15(20)5-4-14(18)3/h4-5,8-9,13H,6-7,10-12H2,1-3H3,(H2,21,22,26)
• InChIKey: FONWXMLMUHRWBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-fluoro-2-methylphenyl)-3-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}urea
• IUPAC传统名: 1-(5-fluoro-2-methylphenyl)-3-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}urea
• 别名: N-(5-fluoro-2-methylphenyl)-N'-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.095299
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4174792
• LogD (pH = 7.4): 2.1857722
• Log P: 2.9251912
• 摩尔折射率: 112.9412 cm^3
• 极化性: 37.784107 Å^3
• 极化表面积: 62.19 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: 3
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.19
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5