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

• ChemBase编号: 494152
• 分子式: C18H23ClFN5O
• 平均质量: 379.8595232
• 单一同位素质量: 379.15751628
• SMILES: n12c(cc(n1)CNC(=O)Nc1cc(c(cc1)F)Cl)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)Nc1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C18H23ClFN5O/c1-12(2)10-24-5-6-25-15(11-24)7-14(23-25)9-21-18(26)22-13-3-4-17(20)16(19)8-13/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H2,21,22,26)
• InChIKey: VQQFJGHZMLXEJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-fluorophenyl)-3-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}urea
• IUPAC传统名: 1-(3-chloro-4-fluorophenyl)-3-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}urea
• 别名: N-(3-chloro-4-fluorophenyl)-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: 13.525321
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5081024
• LogD (pH = 7.4): 2.276396
• Log P: 3.0158145
• 摩尔折射率: 112.7048 cm^3
• 极化性: 37.95949 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: 3.44
• LOG S: -4.91
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5