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

• ChemBase编号: 356808
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1oc(cc1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1ccc(o1)c1ccc(cc1)C
• InChI: InChI=1S/C22H25N3O3/c1-16-3-5-17(6-4-16)21-9-8-20(28-21)15-24-11-2-12-25-19(14-24)13-18(23-25)7-10-22(26)27/h3-6,8-9,13H,2,7,10-12,14-15H2,1H3,(H,26,27)
• InChIKey: DGBBMSMTTXTPKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[5-(4-methylphenyl)furan-2-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• IUPAC传统名: 3-(5-{[5-(4-methylphenyl)furan-2-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• 别名: 3-(5-{[5-(4-methylphenyl)-2-furyl]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: 3.7653785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2679477
• LogD (pH = 7.4): 0.09043731
• Log P: 0.26562244
• 摩尔折射率: 118.8212 cm^3
• 极化性: 42.261 Å^3
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -6.33
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 6