1,3-dimethyl-5-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 448273
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(=O)n(c2c(n1C)ccc(Cn1c(c3nn4c(c3)CNCC4)ncc1)c2)C
• Canonical SMILES: Cn1c(=O)n(c2c1cc(cc2)Cn1ccnc1c1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C19H21N7O/c1-23-16-4-3-13(9-17(16)24(2)19(23)27)12-25-7-6-21-18(25)15-10-14-11-20-5-8-26(14)22-15/h3-4,6-7,9-10,20H,5,8,11-12H2,1-2H3
• InChIKey: RIWSDXFKQFVTRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1,3-dimethyl-5-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)methyl]-1,3-benzodiazol-2-one
• 别名: 1,3-dimethyl-5-{[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]methyl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1646768
• LogD (pH = 7.4): 0.6422476
• Log P: 1.210393
• 摩尔折射率: 123.4802 cm^3
• 极化性: 38.935566 Å^3
• 极化表面积: 71.22 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: 4
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.66
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 3