5-[3-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase编号: 422555
• 分子式: C19H20N4O5
• 平均质量: 384.3859
• 单一同位素质量: 384.14336976
• SMILES: c1(nn2c(c1)CN(C(=O)CCn1c(=O)oc3c1cc(cc3)C)CCC2)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)n(CCC(=O)N1CCCn3c(C1)cc(n3)C(=O)O)c(=O)o2
• InChI: InChI=1S/C19H20N4O5/c1-12-3-4-16-15(9-12)22(19(27)28-16)8-5-17(24)21-6-2-7-23-13(11-21)10-14(20-23)18(25)26/h3-4,9-10H,2,5-8,11H2,1H3,(H,25,26)
• InChIKey: DPAADDBZENPYDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-[3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-[3-(5-methyl-2-oxo-1,3-benzoxazol-3(2H)-yl)propanoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1651804
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2419207
• LogD (pH = 7.4): -2.3827713
• Log P: 1.068722
• 摩尔折射率: 109.995 cm^3
• 极化性: 37.301617 Å^3
• 极化表面积: 104.97 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: 1.01
• LOG S: -2.87
• 极化表面积: 110.57 Å^2
• 可自由旋转的化学键: 4