N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-5-(methoxymethyl)thiophene-2-carboxamide

• ChemBase编号: 457334
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: c12n(nc(c1)CNC(=O)c1sc(cc1)COC)CCN(C2)C1CCCCC1
• Canonical SMILES: COCc1ccc(s1)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C20H28N4O2S/c1-26-14-18-7-8-19(27-18)20(25)21-12-15-11-17-13-23(9-10-24(17)22-15)16-5-3-2-4-6-16/h7-8,11,16H,2-6,9-10,12-14H2,1H3,(H,21,25)
• InChIKey: YETNZUSTNCCFCY-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)-5-(methoxymethyl)thiophene-2-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-5-(methoxymethyl)thiophene-2-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-5-(methoxymethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.712113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49787524
• LogD (pH = 7.4): 2.2068467
• Log P: 2.6916082
• 摩尔折射率: 118.7334 cm^3
• 极化性: 41.024082 Å^3
• 极化表面积: 59.39 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: 2.11
• LOG S: -3.83
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6