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

• ChemBase编号: 636204
• 分子式: C15H27N5O2S
• 平均质量: 341.47218
• 单一同位素质量: 341.18854613
• SMILES: S(=O)(=O)(NCc1nn2c(c1)CN(CC2)C1CCCCC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1)C
• InChI: InChI=1S/C15H27N5O2S/c1-18(2)23(21,22)16-11-13-10-15-12-19(8-9-20(15)17-13)14-6-4-3-5-7-14/h10,14,16H,3-9,11-12H2,1-2H3
• InChIKey: JAGOIAUKSOVHRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)sulfamoyl]dimethylamine
• IUPAC传统名: [({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)sulfamoyl]dimethylamine
• 别名: N'-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.431347
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.790786
• LogD (pH = 7.4): -0.08227811
• Log P: 0.40267283
• 摩尔折射率: 101.9909 cm^3
• 极化性: 36.07731 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: 0.19
• LOG S: -2.15
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3