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

• ChemBase编号: 371995
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n12c(cc(n1)CNC(=O)Nc1ccc(C(=O)C)cc1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)Nc1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C20H27N5O2/c1-14(2)12-24-8-9-25-19(13-24)10-18(23-25)11-21-20(27)22-17-6-4-16(5-7-17)15(3)26/h4-7,10,14H,8-9,11-13H2,1-3H3,(H2,21,22,27)
• InChIKey: CNEFUZPLKQXVMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-acetylphenyl)-3-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}urea
• IUPAC传统名: 1-(4-acetylphenyl)-3-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}urea
• 别名: N-(4-acetylphenyl)-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: 12.978861
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6809966
• LogD (pH = 7.4): 1.0872961
• Log P: 1.8267155
• 摩尔折射率: 118.0864 cm^3
• 极化性: 40.084957 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.35
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6