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

• ChemBase编号: 848180
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c12n(nc(c1)CNC(=O)Cc1cscc1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(Cc1cscc1)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C19H26N4OS/c24-19(10-15-6-9-25-14-15)20-12-16-11-18-13-22(7-8-23(18)21-16)17-4-2-1-3-5-17/h6,9,11,14,17H,1-5,7-8,10,12-13H2,(H,20,24)
• InChIKey: CEGRTZWTNOBFMQ-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-(thiophen-3-yl)acetamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(thiophen-3-yl)acetamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.040628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33738202
• LogD (pH = 7.4): 2.0463545
• Log P: 2.5311182
• 摩尔折射率: 111.6495 cm^3
• 极化性: 38.67221 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.2
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5