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

• ChemBase编号: 831370
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C21H27N3O3/c1-21(2)12-16-10-15(4-6-19(16)27-21)13-23-8-3-9-24-18(14-23)11-17(22-24)5-7-20(25)26/h4,6,10-11H,3,5,7-9,12-14H2,1-2H3,(H,25,26)
• InChIKey: VVAISZGALJSVBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-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: 3.9101882
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2675587
• LogD (pH = 7.4): -0.4909151
• Log P: -0.2705818
• 摩尔折射率: 115.2052 cm^3
• 极化性: 39.921772 Å^3
• 极化表面积: 67.59 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: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -5.77
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5