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

• ChemBase编号: 767700
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: n12c(cc(n1)CNC(=O)C(n1nccc1)CC)CN(CC2)CC(C)C
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• InChI: InChI=1S/C18H28N6O/c1-4-17(24-7-5-6-20-24)18(25)19-11-15-10-16-13-22(12-14(2)3)8-9-23(16)21-15/h5-7,10,14,17H,4,8-9,11-13H2,1-3H3,(H,19,25)
• InChIKey: DHKMYIZIZZOWCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.81565857
• Log P: 1.5550904
• 摩尔折射率: 119.972 cm^3
• 极化性: 37.560387 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.384485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.95273894

Provided by Chembridge

• Log P: 0.74
• LOG S: -2.34
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1