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

• ChemBase编号: 586207
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)c1cnn2c1n(C)cc2)C
• InChI: InChI=1S/C15H20N6O/c1-11(2)9-20-10-16-6-12(20)7-17-14(22)13-8-18-21-5-4-19(3)15(13)21/h4-6,8,10-11H,7,9H2,1-3H3,(H,17,22)
• InChIKey: WYBQGXZNLNQNMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.226399
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.67837745
• LogD (pH = 7.4): 1.1211171
• Log P: 1.1536416
• 摩尔折射率: 94.7122 cm^3
• 极化性: 31.145124 Å^3
• 极化表面积: 69.15 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: 3
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.36
• 极化表面积: 69.15 Å^2
• 可自由旋转的化学键: 5