5-methyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 568260
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)c1nn2c(c1)CN(CC2)C)C
• InChI: InChI=1S/C16H24N6O/c1-12(2)9-21-11-17-7-14(21)8-18-16(23)15-6-13-10-20(3)4-5-22(13)19-15/h6-7,11-12H,4-5,8-10H2,1-3H3,(H,18,23)
• InChIKey: DANIDUBSCGYFAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-methyl-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.03199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41842383
• LogD (pH = 7.4): 0.5013823
• Log P: 0.54512894
• 摩尔折射率: 101.1015 cm^3
• 极化性: 33.607185 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: 0.65
• LOG S: -2.06
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5