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

• ChemBase编号: 859162
• 分子式: C13H22N4O4S
• 平均质量: 330.40318
• 单一同位素质量: 330.1361762
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)C(=O)OC)CCC1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)N1CCCn2c(C1)cc(n2)C(=O)OC)CC
• InChI: InChI=1S/C13H22N4O4S/c1-4-15(5-2)22(19,20)16-7-6-8-17-11(10-16)9-12(14-17)13(18)21-3/h9H,4-8,10H2,1-3H3
• InChIKey: OSGQLIROORKPEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.12
• 极化表面积: 84.74 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2328884
• LogD (pH = 7.4): -0.23288737
• Log P: -0.23288736
• 摩尔折射率: 93.8688 cm^3
• 极化性: 32.51312 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 4