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

• ChemBase编号: 554864
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: n12c(cc(n1)CNC(=O)N1CCN(CC1)C)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)N1CCN(CC1)C)C
• InChI: InChI=1S/C17H30N6O/c1-14(2)12-21-6-9-23-16(13-21)10-15(19-23)11-18-17(24)22-7-4-20(3)5-8-22/h10,14H,4-9,11-13H2,1-3H3,(H,18,24)
• InChIKey: OQJOBRMVMCTOCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.13954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7151139
• LogD (pH = 7.4): -0.56878984
• Log P: 0.3222951
• 摩尔折射率: 107.072 cm^3
• 极化性: 36.775307 Å^3
• 极化表面积: 56.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.01
• 极化表面积: 56.64 Å^2
• 可自由旋转的化学键: 4