5-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 864368
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: c1(c2nc3c([nH]2)ccc(c3C)C)nn2c(c1)CN(C(=O)c1c[nH]c(=O)cc1)CC2
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCn2c(C1)cc(n2)c1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C21H20N6O2/c1-12-3-5-16-19(13(12)2)24-20(23-16)17-9-15-11-26(7-8-27(15)25-17)21(29)14-4-6-18(28)22-10-14/h3-6,9-10H,7-8,11H2,1-2H3,(H,22,28)(H,23,24)
• InChIKey: IEQGWAUYUOSOAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-1H-pyridin-2-one
• 别名: 5-{[2-(4,5-dimethyl-1H-benzimidazol-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.432838
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6486907
• LogD (pH = 7.4): 1.7155664
• Log P: 1.7168562
• 摩尔折射率: 130.8071 cm^3
• 极化性: 42.301445 Å^3
• 极化表面积: 95.91 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: 2
• Log P: 1.78
• LOG S: -3.56
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 2