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

• ChemBase编号: 673823
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: S(=O)(=O)(N1CCN(Cc2nn3c(c2)CNCC3)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCN(CC1)Cc1cc2n(n1)CCNC2
• InChI: InChI=1S/C18H25N5O2S/c1-15-2-4-18(5-3-15)26(24,25)22-10-8-21(9-11-22)14-16-12-17-13-19-6-7-23(17)20-16/h2-5,12,19H,6-11,13-14H2,1H3
• InChIKey: NXHNCBFLKSQNFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylbenzenesulfonyl)-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine
• IUPAC传统名: 1-(4-methylbenzenesulfonyl)-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine
• 别名: 2-({4-[(4-methylphenyl)sulfonyl]-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): -1.22119
• LogD (pH = 7.4): 0.50026214
• Log P: 0.92779976
• 摩尔折射率: 113.2509 cm^3
• 极化性: 40.017128 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: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -1.46
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3