[({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)sulfamoyl](ethyl)methylamine

• ChemBase编号: 684501
• 分子式: C17H31N5O2S
• 平均质量: 369.52534
• 单一同位素质量: 369.21984626
• SMILES: S(=O)(=O)(NCc1nn2c(c1)CN(C1CCCCC1)CCC2)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1)C
• InChI: InChI=1S/C17H31N5O2S/c1-3-20(2)25(23,24)18-13-15-12-17-14-21(10-7-11-22(17)19-15)16-8-5-4-6-9-16/h12,16,18H,3-11,13-14H2,1-2H3
• InChIKey: CUQIOCXOWRDJQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)sulfamoyl](ethyl)methylamine
• IUPAC传统名: [({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)sulfamoyl](ethyl)methylamine
• 别名: N'-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-N-ethyl-N-methylsulfamide

理论计算性质

JChem

• Acid pKa: 10.258748
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.767038
• LogD (pH = 7.4): 0.005606707
• Log P: 0.81944054
• 摩尔折射率: 111.6049 cm^3
• 极化性: 39.75053 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.83
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4