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

• ChemBase编号: 624729
• 分子式: C20H27ClN4O2
• 平均质量: 390.90698
• 单一同位素质量: 390.1822538
• SMILES: n12c(cc(n1)CNC(=O)C(Oc1cc(Cl)ccc1)C)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)C(Oc1cccc(c1)Cl)C)C
• InChI: InChI=1S/C20H27ClN4O2/c1-14(2)12-24-7-8-25-18(13-24)10-17(23-25)11-22-20(26)15(3)27-19-6-4-5-16(21)9-19/h4-6,9-10,14-15H,7-8,11-13H2,1-3H3,(H,22,26)
• InChIKey: DZAZFEUNJPQLGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenoxy)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}propanamide
• IUPAC传统名: 2-(3-chlorophenoxy)-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}propanamide
• 别名: 2-(3-chlorophenoxy)-N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.537962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54335743
• LogD (pH = 7.4): 2.3116481
• Log P: 3.0510814
• 摩尔折射率: 117.8126 cm^3
• 极化性: 41.461487 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.59
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7