[benzyl(methyl)sulfamoyl]({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl})amine

• ChemBase编号: 732914
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: S(=O)(=O)(N(Cc1ccccc1)C)NCc1nn2c(c1)CNCC2
• Canonical SMILES: CN(S(=O)(=O)NCc1nn2c(c1)CNCC2)Cc1ccccc1
• InChI: InChI=1S/C15H21N5O2S/c1-19(12-13-5-3-2-4-6-13)23(21,22)17-10-14-9-15-11-16-7-8-20(15)18-14/h2-6,9,16-17H,7-8,10-12H2,1H3
• InChIKey: DYCNBYWBNZMRLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [benzyl(methyl)sulfamoyl]({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl})amine
• IUPAC传统名: [benzyl(methyl)sulfamoyl]({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl})amine
• 别名: N-benzyl-N-methyl-N'-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)sulfamide

理论计算性质

JChem

• Acid pKa: 9.978778
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1488416
• LogD (pH = 7.4): -0.48197263
• Log P: -0.05517253
• 摩尔折射率: 100.2946 cm^3
• 极化性: 35.337227 Å^3
• 极化表面积: 79.26 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: 2
• Log P: -0.52
• LOG S: -1.5
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4