1-ethyl-5-methyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 315875
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(c(n(nc1)CC)C)C(=O)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)NCc1cncn1CC(C)C
• InChI: InChI=1S/C15H23N5O/c1-5-20-12(4)14(8-18-20)15(21)17-7-13-6-16-10-19(13)9-11(2)3/h6,8,10-11H,5,7,9H2,1-4H3,(H,17,21)
• InChIKey: HWHYQJUCZTYFDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-methyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-5-methyl-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}pyrazole-4-carboxamide
• 别名: 1-ethyl-N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.739444
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5504664
• LogD (pH = 7.4): 0.9932504
• Log P: 1.025775
• 摩尔折射率: 94.9206 cm^3
• 极化性: 30.885616 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.4
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6