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

• ChemBase编号: 567247
• 分子式: C21H21N7O
• 平均质量: 387.43774
• 单一同位素质量: 387.18075833
• SMILES: c1(c2nc3c([nH]2)ccc(c3C)C)nn2c(c1)CN(C(=O)c1nccnc1)CCC2
• Canonical SMILES: O=C(c1cnccn1)N1CCCn2c(C1)cc(n2)c1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C21H21N7O/c1-13-4-5-16-19(14(13)2)25-20(24-16)17-10-15-12-27(8-3-9-28(15)26-17)21(29)18-11-22-6-7-23-18/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,24,25)
• InChIKey: PPJQTEXMZDXMGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.957519
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.838058
• LogD (pH = 7.4): 1.9051944
• Log P: 1.9062344
• 摩尔折射率: 130.2564 cm^3
• 极化性: 42.530914 Å^3
• 极化表面积: 92.59 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: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.67
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 2