5-methyl-2-[5-(4-methylpiperazine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1H-1,3-benzodiazole

• ChemBase编号: 362165
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(c2nc3c([nH]2)ccc(c3)C)nn2c(c1)CN(C(=O)N1CCN(CC1)C)CC2
• Canonical SMILES: CN1CCN(CC1)C(=O)N1CCn2c(C1)cc(n2)c1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C20H25N7O/c1-14-3-4-16-17(11-14)22-19(21-16)18-12-15-13-26(9-10-27(15)23-18)20(28)25-7-5-24(2)6-8-25/h3-4,11-12H,5-10,13H2,1-2H3,(H,21,22)
• InChIKey: OIHPKYOYLBQDBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-[5-(4-methylpiperazine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-methyl-2-[5-(4-methylpiperazine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1H-1,3-benzodiazole
• 别名: 2-(5-methyl-1H-benzimidazol-2-yl)-5-[(4-methylpiperazin-1-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 10.4843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04233992
• LogD (pH = 7.4): 1.3695428
• Log P: 1.4890995
• 摩尔折射率: 128.8853 cm^3
• 极化性: 42.478485 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.83
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 1