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

• ChemBase编号: 751665
• 分子式: C16H29N5O2S
• 平均质量: 355.49876
• 单一同位素质量: 355.20419619
• SMILES: S(=O)(=O)(NCc1nn2c(c1)CN(C1CCCCC1)CCC2)N(C)C
• Canonical SMILES: CN(S(=O)(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1)C
• InChI: InChI=1S/C16H29N5O2S/c1-19(2)24(22,23)17-12-14-11-16-13-20(9-6-10-21(16)18-14)15-7-4-3-5-8-15/h11,15,17H,3-10,12-13H2,1-2H3
• InChIKey: JZEHRZKPCYKHIL-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]dimethylamine
• IUPAC传统名: [({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)sulfamoyl]dimethylamine
• 别名: N'-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.433759
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1238937
• LogD (pH = 7.4): -0.35105684
• Log P: 0.46263257
• 摩尔折射率: 106.8563 cm^3
• 极化性: 37.91351 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -1.28
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3