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

• ChemBase编号: 555282
• 分子式: C20H28FN5O
• 平均质量: 373.4676232
• 单一同位素质量: 373.22778876
• SMILES: n12c(cc(n1)CNC(=O)NCCc1c(F)cccc1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)NCCc1ccccc1F)C
• InChI: InChI=1S/C20H28FN5O/c1-15(2)13-25-9-10-26-18(14-25)11-17(24-26)12-23-20(27)22-8-7-16-5-3-4-6-19(16)21/h3-6,11,15H,7-10,12-14H2,1-2H3,(H2,22,23,27)
• InChIKey: NIOUWUBKQOVZTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-fluorophenyl)ethyl]-3-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}urea
• IUPAC传统名: 1-[2-(2-fluorophenyl)ethyl]-3-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}urea
• 别名: N-[2-(2-fluorophenyl)ethyl]-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: 14.173869
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.10037642
• LogD (pH = 7.4): 1.6679174
• Log P: 2.4073358
• 摩尔折射率: 115.7092 cm^3
• 极化性: 39.706913 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.58
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7