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

• ChemBase编号: 487158
• 分子式: C16H27N5S
• 平均质量: 321.48408
• 单一同位素质量: 321.19871689
• SMILES: n1n2c(cc1CN1CCN(C3CCSCC3)CC1)CNCC2
• Canonical SMILES: S1CCC(CC1)N1CCN(CC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H27N5S/c1-9-22-10-2-15(1)20-7-5-19(6-8-20)13-14-11-16-12-17-3-4-21(16)18-14/h11,15,17H,1-10,12-13H2
• InChIKey: DDPOZOFENBUJEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.667424
• LogD (pH = 7.4): -1.2993349
• Log P: 0.43057936
• 摩尔折射率: 104.6416 cm^3
• 极化性: 36.445564 Å^3
• 极化表面积: 36.33 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: -0.9
• LOG S: 0.23
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 3