2-[5-(4-methylpiperazine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-1,3-benzodiazole

• ChemBase编号: 715095
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(c2nc3c([nH]2)cccc3)nn2c(c1)CN(C(=O)N1CCN(CC1)C)CCC2
• Canonical SMILES: CN1CCN(CC1)C(=O)N1CCCn2c(C1)cc(n2)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H25N7O/c1-24-9-11-25(12-10-24)20(28)26-7-4-8-27-15(14-26)13-18(23-27)19-21-16-5-2-3-6-17(16)22-19/h2-3,5-6,13H,4,7-12,14H2,1H3,(H,21,22)
• InChIKey: KBMTWRDXNGFHEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(4-methylpiperazine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-[5-(4-methylpiperazine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-1,3-benzodiazole
• 别名: 2-(1H-benzimidazol-2-yl)-5-[(4-methylpiperazin-1-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 10.216495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38938767
• LogD (pH = 7.4): 0.91610426
• Log P: 1.0356379
• 摩尔折射率: 128.7095 cm^3
• 极化性: 42.558826 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: 2.74
• LOG S: -4.31
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 1