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

• ChemBase编号: 378609
• 分子式: C20H25N7O2
• 平均质量: 395.4582
• 单一同位素质量: 395.20697308
• SMILES: c1(nn2c(c1)CN(Cc1oc(c3[nH]ncc3)cc1)CC2)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nn2c(c1)CN(CC2)Cc1ccc(o1)c1ccn[nH]1
• InChI: InChI=1S/C20H25N7O2/c1-24-6-9-26(10-7-24)20(28)18-12-15-13-25(8-11-27(15)23-18)14-16-2-3-19(29-16)17-4-5-21-22-17/h2-5,12H,6-11,13-14H2,1H3,(H,21,22)
• InChIKey: PZYIPPQFWRBHRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(5-{[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl)piperazine
• IUPAC传统名: 1-methyl-4-(5-{[5-(2H-pyrazol-3-yl)furan-2-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl)piperazine
• 别名: 2-[(4-methylpiperazin-1-yl)carbonyl]-5-{[5-(1H-pyrazol-5-yl)-2-furyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 10.221478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3162675
• LogD (pH = 7.4): 0.11988151
• Log P: 0.19807251
• 摩尔折射率: 121.5446 cm^3
• 极化性: 42.287876 Å^3
• 极化表面积: 86.43 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: 6
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.2
• 极化表面积: 86.43 Å^2
• 可自由旋转的化学键: 4