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

• ChemBase编号: 761669
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1cn(nc1)C(C)C)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C16H24N6O/c1-12(2)22-10-14(7-18-22)9-20-4-5-21-16(11-20)6-15(19-21)8-17-13(3)23/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,17,23)
• InChIKey: LHGDYOSHSCCGEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.003124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3631914
• LogD (pH = 7.4): -0.074601226
• Log P: 0.042781904
• 摩尔折射率: 111.491 cm^3
• 极化性: 33.801086 Å^3
• 极化表面积: 67.98 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: 4
• 质子供体: 1
• Log P: -1.44
• LOG S: -1.59
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5