1-methyl-4-{5-[(1-methyl-1H-imidazol-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}piperazine

• ChemBase编号: 588189
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c1(nn2c(c1)CN(Cc1n(ccn1)C)CC2)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nn2c(c1)CN(CC2)Cc1nccn1C
• InChI: InChI=1S/C17H25N7O/c1-20-5-8-23(9-6-20)17(25)15-11-14-12-22(7-10-24(14)19-15)13-16-18-3-4-21(16)2/h3-4,11H,5-10,12-13H2,1-2H3
• InChIKey: WEIVIXVIUZGKMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{5-[(1-methyl-1H-imidazol-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}piperazine
• IUPAC传统名: 1-methyl-4-{5-[(1-methylimidazol-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}piperazine
• 别名: 5-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[(4-methylpiperazin-1-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2109947
• LogD (pH = 7.4): -0.5644996
• Log P: -0.47521323
• 摩尔折射率: 107.7536 cm^3
• 极化性: 36.252644 Å^3
• 极化表面积: 62.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.43
• LOG S: -2.64
• 极化表面积: 62.43 Å^2
• 可自由旋转的化学键: 3