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

• ChemBase编号: 853575
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1cc3c(OCC3)cc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C19H21N3O4/c23-18(24)5-3-15-11-16-12-21(7-1-8-22(16)20-15)19(25)14-2-4-17-13(10-14)6-9-26-17/h2,4,10-11H,1,3,5-9,12H2,(H,23,24)
• InChIKey: WLWOBOITEJOAKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,3-dihydro-1-benzofuran-5-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-benzofuran-5-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-[5-(2,3-dihydro-1-benzofuran-5-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: 3.9324994
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.50743717
• LogD (pH = 7.4): -2.127936
• Log P: 1.0704575
• 摩尔折射率: 106.4773 cm^3
• 极化性: 35.839756 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.23
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4