N-({5-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide

• ChemBase编号: 381968
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(c(n(nc1C)CC)C)CN1Cc2n(nc(c2)CNC(=O)C)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCn2c(C1)cc(n2)CNC(=O)C)C
• InChI: InChI=1S/C17H26N6O/c1-5-22-13(3)17(12(2)19-22)11-21-6-7-23-16(10-21)8-15(20-23)9-18-14(4)24/h8H,5-7,9-11H2,1-4H3,(H,18,24)
• InChIKey: YDZSJJALXYBHNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(1-ethyl-3,5-dimethyl-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-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
• 别名: N-({5-[(1-ethyl-3,5-dimethyl-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: 14.851507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4535795
• LogD (pH = 7.4): -0.16112864
• Log P: -0.04286163
• 摩尔折射率: 116.8134 cm^3
• 极化性: 35.482635 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: -0.87
• LOG S: -2.18
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5