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

• ChemBase编号: 763611
• 分子式: C18H23F2N5O
• 平均质量: 363.4049264
• 单一同位素质量: 363.18706682
• SMILES: n12c(cc(n1)CNC(=O)Nc1c(cc(cc1)F)F)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)Nc1ccc(cc1F)F)C
• InChI: InChI=1S/C18H23F2N5O/c1-12(2)10-24-5-6-25-15(11-24)8-14(23-25)9-21-18(26)22-17-4-3-13(19)7-16(17)20/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H2,21,22,26)
• InChIKey: SJJQBFVCTDWHMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-difluorophenyl)-3-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}urea
• IUPAC传统名: 1-(2,4-difluorophenyl)-3-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}urea
• 别名: N-(2,4-difluorophenyl)-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: 11.611594
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.046761494
• LogD (pH = 7.4): 1.8150306
• Log P: 2.5544717
• 摩尔折射率: 108.1164 cm^3
• 极化性: 35.74782 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: 2.27
• LOG S: -3.79
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5