3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

• ChemBase编号: 773126
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H23N3O4/c23-19(24)5-3-15-11-16-13-21(6-1-7-22(16)20-15)12-14-2-4-17-18(10-14)26-9-8-25-17/h2,4,10-11H,1,3,5-9,12-13H2,(H,23,24)
• InChIKey: DIJGZDIVRQEIFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8967638
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3296479
• LogD (pH = 7.4): -1.5698248
• Log P: -1.33383
• 摩尔折射率: 107.3328 cm^3
• 极化性: 37.02176 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.83
• LOG S: -4.58
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 5