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

• ChemBase编号: 866099
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1cc3c(OCCO3)cc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H21N3O5/c23-18(24)5-3-14-11-15-12-21(6-1-7-22(15)20-14)19(25)13-2-4-16-17(10-13)27-9-8-26-16/h2,4,10-11H,1,3,5-9,12H2,(H,23,24)
• InChIKey: VYXHRJSAUGNJAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-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-benzodioxine-6-carbonyl)-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-ylcarbonyl)-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: 3.9196203
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8890238
• LogD (pH = 7.4): -2.5038936
• Log P: 0.7013728
• 摩尔折射率: 107.6619 cm^3
• 极化性: 36.63241 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.69
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 4