2-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazin-1-yl)-1H-1,3-benzodiazole

• ChemBase编号: 587438
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c1(nc2c([nH]1)cccc2)N1CCN(Cc2nn3c(c2)CNCC3)CC1
• Canonical SMILES: N1CCn2c(C1)cc(n2)CN1CCN(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H23N7/c1-2-4-17-16(3-1)20-18(21-17)24-9-7-23(8-10-24)13-14-11-15-12-19-5-6-25(15)22-14/h1-4,11,19H,5-10,12-13H2,(H,20,21)
• InChIKey: ZQHIUYUUMDNRST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazin-1-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazin-1-yl)-1H-1,3-benzodiazole
• 别名: 2-{[4-(1H-benzimidazol-2-yl)-1-piperazinyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 12.284825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0072713
• LogD (pH = 7.4): 0.9582813
• Log P: 1.4395475
• 摩尔折射率: 109.0708 cm^3
• 极化性: 38.42881 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 2
• Log P: -0.36
• LOG S: -1.66
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 3