5-methyl-6-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 417039
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: c1(c2n(c3cc4[nH]c(=O)[nH]c4cc3C)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: Cc1cc2[nH]c(=O)[nH]c2cc1n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H19N7O/c1-11-7-13-14(22-18(26)21-13)9-16(11)24-6-4-20-17(24)15-8-12-10-19-3-2-5-25(12)23-15/h4,6-9,19H,2-3,5,10H2,1H3,(H2,21,22,26)
• InChIKey: RBZPFJNYUSJKCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-6-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-methyl-6-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)-1,3-dihydro-1,3-benzodiazol-2-one
• 别名: 5-methyl-6-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-imidazol-1-yl]-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.987675
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4104213
• LogD (pH = 7.4): 0.17943364
• Log P: 1.6272606
• 摩尔折射率: 132.6393 cm^3
• 极化性: 37.77323 Å^3
• 极化表面积: 88.8 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: 3
• Log P: 0.91
• LOG S: -2.52
• 极化表面积: 96.32 Å^2
• 可自由旋转的化学键: 2