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

• ChemBase编号: 526034
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1sc(cc1)C1CCCCC1)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1ccc(s1)C1CCCCC1
• InChI: InChI=1S/C20H28N4OS/c1-15(25)21-12-17-11-18-13-23(9-10-24(18)22-17)14-19-7-8-20(26-19)16-5-3-2-4-6-16/h7-8,11,16H,2-6,9-10,12-14H2,1H3,(H,21,25)
• InChIKey: HGHXBLPFEWYPGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.152189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0046947
• LogD (pH = 7.4): 2.9554343
• Log P: 3.001849
• 摩尔折射率: 116.3628 cm^3
• 极化性: 40.433712 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: 1.93
• LOG S: -3.56
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5