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

• ChemBase编号: 566536
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(=O)C)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C19H26N6O2/c1-13(26)17-10-18(22-21-17)19(27)20-11-14-9-16-12-24(7-8-25(16)23-14)15-5-3-2-4-6-15/h9-10,15H,2-8,11-12H2,1H3,(H,20,27)(H,21,22)
• InChIKey: IEHFHXPEXDTYJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetyl-N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-acetyl-N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2H-pyrazole-3-carboxamide
• 别名: 3-acetyl-N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 摩尔折射率: 114.088 cm^3
• 极化性: 38.55781 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.094149
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.254543
• LogD (pH = 7.4): 0.3309816
• Log P: 0.3986052

Provided by Chembridge

• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: -0.38
• LOG S: -2.89