N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)acetamide

• ChemBase编号: 630813
• 分子式: C19H28N4O3S
• 平均质量: 392.51562
• 单一同位素质量: 392.18821178
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: O=C(CC1C=CS(=O)(=O)C1)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C19H28N4O3S/c24-19(10-15-6-9-27(25,26)14-15)20-12-16-11-18-13-22(7-8-23(18)21-16)17-4-2-1-3-5-17/h6,9,11,15,17H,1-5,7-8,10,12-14H2,(H,20,24)
• InChIKey: FJOJZUZTYUGYQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)acetamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)acetamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-(1,1-dioxido-2,3-dihydro-3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.62953
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0680869
• LogD (pH = 7.4): -0.35911432
• Log P: 0.12564918
• 摩尔折射率: 115.8446 cm^3
• 极化性: 41.027683 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.28
• LOG S: -3.13
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5