1-methanesulfonyl-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine

• ChemBase编号: 608797
• 分子式: C12H21N5O2S
• 平均质量: 299.39244
• 单一同位素质量: 299.14159594
• SMILES: S(=O)(=O)(N1CCN(Cc2nn3c(c2)CNCC3)CC1)C
• Canonical SMILES: CS(=O)(=O)N1CCN(CC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C12H21N5O2S/c1-20(18,19)16-6-4-15(5-7-16)10-11-8-12-9-13-2-3-17(12)14-11/h8,13H,2-7,9-10H2,1H3
• InChIKey: OBEUDQRSLMREGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonyl-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine
• IUPAC传统名: 1-methanesulfonyl-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine
• 别名: 2-{[4-(methylsulfonyl)-1-piperazinyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8731027
• LogD (pH = 7.4): -2.1280541
• Log P: -1.7001477
• 摩尔折射率: 88.0607 cm^3
• 极化性: 30.575544 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.65
• LOG S: -0.28
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 2