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

• ChemBase编号: 609797
• 分子式: C16H26N6O2
• 平均质量: 334.41664
• 单一同位素质量: 334.2117241
• SMILES: n12c(cc(n1)CNC(=O)C1NC(=O)CNC1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)C1CNCC(=O)N1)C
• InChI: InChI=1S/C16H26N6O2/c1-11(2)9-21-3-4-22-13(10-21)5-12(20-22)6-18-16(24)14-7-17-8-15(23)19-14/h5,11,14,17H,3-4,6-10H2,1-2H3,(H,18,24)(H,19,23)
• InChIKey: RLYVCFOQMHPVEQ-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}-6-oxopiperazine-2-carboxamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-6-oxopiperazine-2-carboxamide
• 别名: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-6-oxopiperazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.731808
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.6001883
• LogD (pH = 7.4): -1.9711974
• Log P: -1.1950325
• 摩尔折射率: 101.2659 cm^3
• 极化性: 35.034286 Å^3
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.37
• LOG S: -1.78
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 5