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

• ChemBase编号: 702516
• 分子式: C15H15N5O5S
• 平均质量: 377.3751
• 单一同位素质量: 377.07938961
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)C(=O)O)CCC1)c1cc2[nH]c(=O)[nH]c2cc1
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CCC2)S(=O)(=O)c1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C15H15N5O5S/c21-14(22)13-6-9-8-19(4-1-5-20(9)18-13)26(24,25)10-2-3-11-12(7-10)17-15(23)16-11/h2-3,6-7H,1,4-5,8H2,(H,21,22)(H2,16,17,23)
• InChIKey: IVHSQGXZHKLDKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)sulfonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-(2-oxo-1,3-dihydro-1,3-benzodiazol-5-ylsulfonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)sulfonyl]-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: 3.165074
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.1077335
• LogD (pH = 7.4): -3.2485178
• Log P: 0.20299457
• 摩尔折射率: 105.1202 cm^3
• 极化性: 34.632904 Å^3
• 极化表面积: 133.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.17
• LOG S: -2.95
• 极化表面积: 141.15 Å^2
• 可自由旋转的化学键: 2