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

• ChemBase编号: 452416
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1nc(oc1)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1coc(n1)C
• InChI: InChI=1S/C15H20N4O3/c1-11-16-13(10-22-11)8-18-5-2-6-19-14(9-18)7-12(17-19)3-4-15(20)21/h7,10H,2-6,8-9H2,1H3,(H,20,21)
• InChIKey: FDZGJBXNCYLYPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2-methyl-1,3-oxazol-4-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-methyl-1,3-oxazol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[(2-methyl-1,3-oxazol-4-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: 3.7286391
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2994494
• LogD (pH = 7.4): -3.2698908
• Log P: -2.2446535
• 摩尔折射率: 91.0033 cm^3
• 极化性: 30.494102 Å^3
• 极化表面积: 84.39 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: -0.89
• LOG S: -2.73
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 5