N-[(5-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide

• ChemBase编号: 345103
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1oc(cc1)SC1CCCCC1)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1ccc(o1)SC1CCCCC1
• InChI: InChI=1S/C20H28N4O2S/c1-15(25)21-12-16-11-17-13-23(9-10-24(17)22-16)14-18-7-8-20(26-18)27-19-5-3-2-4-6-19/h7-8,11,19H,2-6,9-10,12-14H2,1H3,(H,21,25)
• InChIKey: OOJFLCRMBXAABZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• IUPAC传统名: N-[(5-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• 别名: N-[(5-{[5-(cyclohexylthio)-2-furyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.680638
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8906054
• LogD (pH = 7.4): 2.2050807
• Log P: 2.2110083
• 摩尔折射率: 118.9359 cm^3
• 极化性: 41.795643 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.52
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6