N-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 659541
• 分子式: C13H23N5O2S
• 平均质量: 313.41902
• 单一同位素质量: 313.157246
• SMILES: S(=O)(=O)(NC1CCN(Cc2nn3c(c2)CNCC3)CC1)C
• Canonical SMILES: CS(=O)(=O)NC1CCN(CC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C13H23N5O2S/c1-21(19,20)16-11-2-5-17(6-3-11)10-12-8-13-9-14-4-7-18(13)15-12/h8,11,14,16H,2-7,9-10H2,1H3
• InChIKey: GCVYURJVSOIIIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-4-yl)methanesulfonamide
• 别名: N-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-4-piperidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.531868
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.688067
• LogD (pH = 7.4): -2.2045639
• Log P: -1.7441373
• 摩尔折射率: 92.565 cm^3
• 极化性: 32.408268 Å^3
• 极化表面积: 79.26 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: 5
• 质子供体: 2
• Log P: -1.83
• LOG S: -0.23
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3