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

• ChemBase编号: 678577
• 分子式: C20H18N8O
• 平均质量: 386.40992
• 单一同位素质量: 386.16035724
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1Cc2n(nc(c3nc4c([nH]3)cccc4)c2)CC1
• Canonical SMILES: Cn1ccn2c1c(cn2)C(=O)N1CCn2c(C1)cc(n2)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H18N8O/c1-25-6-8-28-19(25)14(11-21-28)20(29)26-7-9-27-13(12-26)10-17(24-27)18-22-15-4-2-3-5-16(15)23-18/h2-6,8,10-11H,7,9,12H2,1H3,(H,22,23)
• InChIKey: VMUROYGSDGFGEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(5-{1-methylpyrazolo[1,5-a]imidazole-7-carbonyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-1H-1,3-benzodiazole
• 别名: 2-(1H-benzimidazol-2-yl)-5-[(1-methyl-1H-imidazo[1,2-b]pyrazol-7-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 10.216122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9675059
• LogD (pH = 7.4): 1.9802679
• Log P: 1.9810222
• 摩尔折射率: 138.5877 cm^3
• 极化性: 41.373947 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -4.83
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 2