N-[cyclohexyl(thiophen-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 614004
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(nn2c(c1)CNCC2)C(=O)NC(c1sccc1)C1CCCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CNCC2)NC(c1cccs1)C1CCCCC1
• InChI: InChI=1S/C18H24N4OS/c23-18(15-11-14-12-19-8-9-22(14)21-15)20-17(16-7-4-10-24-16)13-5-2-1-3-6-13/h4,7,10-11,13,17,19H,1-3,5-6,8-9,12H2,(H,20,23)
• InChIKey: IKNLCXQQWONTBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclohexyl(thiophen-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[cyclohexyl(thiophen-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[cyclohexyl(2-thienyl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.997159
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2704281
• LogD (pH = 7.4): 2.7619786
• Log P: 2.9795024
• 摩尔折射率: 106.6387 cm^3
• 极化性: 36.634212 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.2
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4