methyl 5-{[4-(methylsulfamoyl)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 352306
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: c1(nn2c(c1)CN(Cc1ccc(S(=O)(=O)NC)cc1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)Cc1ccc(cc1)S(=O)(=O)NC
• InChI: InChI=1S/C17H22N4O4S/c1-18-26(23,24)15-6-4-13(5-7-15)11-20-8-3-9-21-14(12-20)10-16(19-21)17(22)25-2/h4-7,10,18H,3,8-9,11-12H2,1-2H3
• InChIKey: MWCGHDOOFTXJQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[4-(methylsulfamoyl)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-{[4-(methylsulfamoyl)phenyl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-{4-[(methylamino)sulfonyl]benzyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.176048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.93098336
• LogD (pH = 7.4): 0.6273318
• Log P: 0.8944458
• 摩尔折射率: 109.5985 cm^3
• 极化性: 38.25341 Å^3
• 极化表面积: 93.53 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: 1.2
• LOG S: -1.97
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5