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

• ChemBase编号: 756464
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n12c(cc(n1)CNC(=O)Nc1cc(ccc1)CC)CN(CC2)CC(C)C
• Canonical SMILES: CCc1cccc(c1)NC(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• InChI: InChI=1S/C20H29N5O/c1-4-16-6-5-7-17(10-16)22-20(26)21-12-18-11-19-14-24(13-15(2)3)8-9-25(19)23-18/h5-7,10-11,15H,4,8-9,12-14H2,1-3H3,(H2,21,22,26)
• InChIKey: WSOOBAFSKSLOFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethylphenyl)-3-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}urea
• IUPAC传统名: 1-(3-ethylphenyl)-3-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}urea
• 别名: N-(3-ethylphenyl)-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: 13.541008
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.71934587
• LogD (pH = 7.4): 2.4876394
• Log P: 3.227058
• 摩尔折射率: 117.3258 cm^3
• 极化性: 39.952377 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.19
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6