1-methyl-3-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenyl]imidazolidine-2,4-dione

• ChemBase编号: 659781
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: N1(C(=O)N(CC1=O)C)c1cc(n2c(c3nn4c(c3)CNCC4)ncc2)ccc1
• Canonical SMILES: CN1CC(=O)N(C1=O)c1cccc(c1)n1ccnc1c1cc2n(n1)CCNC2
• InChI: InChI=1S/C19H19N7O2/c1-23-12-17(27)26(19(23)28)14-4-2-3-13(9-14)24-7-6-21-18(24)16-10-15-11-20-5-8-25(15)22-16/h2-4,6-7,9-10,20H,5,8,11-12H2,1H3
• InChIKey: HVKMNCRBBOVRFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenyl]imidazolidine-2,4-dione
• IUPAC传统名: 1-methyl-3-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)phenyl]imidazolidine-2,4-dione
• 别名: 1-methyl-3-{3-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]phenyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 12.978075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7688538
• LogD (pH = 7.4): -0.003362694
• Log P: 0.56356025
• 摩尔折射率: 133.355 cm^3
• 极化性: 39.781273 Å^3
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.84
• LOG S: -2.54
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 3