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

• ChemBase编号: 701543
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: c1(c2n(c3cc4n(c(=O)n(c4cc3OC)C)C)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: COc1cc2c(cc1n1ccnc1c1nn3c(c1)CNCC3)n(c(=O)n2C)C
• InChI: InChI=1S/C19H21N7O2/c1-23-14-9-16(17(28-3)10-15(14)24(2)19(23)27)25-6-5-21-18(25)13-8-12-11-20-4-7-26(12)22-13/h5-6,8-10,20H,4,7,11H2,1-3H3
• InChIKey: DQQHLKPAZZUYHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3441358
• LogD (pH = 7.4): 0.4193306
• Log P: 0.986207
• 摩尔折射率: 135.4277 cm^3
• 极化性: 40.37721 Å^3
• 极化表面积: 80.45 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: 0.63
• LOG S: -2.5
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 3