methyl 5-(4-sulfamoylbenzoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 623328
• 分子式: C16H18N4O5S
• 平均质量: 378.40292
• 单一同位素质量: 378.0997907
• SMILES: c1(nn2c(c1)CN(C(=O)c1ccc(S(=O)(=O)N)cc1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H18N4O5S/c1-25-16(22)14-9-12-10-19(7-2-8-20(12)18-14)15(21)11-3-5-13(6-4-11)26(17,23)24/h3-6,9H,2,7-8,10H2,1H3,(H2,17,23,24)
• InChIKey: ZJFGPVKFMHZWGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(4-sulfamoylbenzoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-(4-sulfamoylbenzoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[4-(aminosulfonyl)benzoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.942064
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.027351229
• LogD (pH = 7.4): 0.026262734
• Log P: 0.027365396
• 摩尔折射率: 105.0309 cm^3
• 极化性: 36.05351 Å^3
• 极化表面积: 124.59 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: 0.17
• LOG S: -3.42
• 极化表面积: 124.59 Å^2
• 可自由旋转的化学键: 4