N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-(1-methyl-1H-imidazol-2-yl)benzamide

• ChemBase编号: 520915
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(NC(=O)c2c(c3n(ccn3)C)cccc2)c(cnn1CCCC)C
• Canonical SMILES: CCCCn1ncc(c1NC(=O)c1ccccc1c1nccn1C)C
• InChI: InChI=1S/C19H23N5O/c1-4-5-11-24-17(14(2)13-21-24)22-19(25)16-9-7-6-8-15(16)18-20-10-12-23(18)3/h6-10,12-13H,4-5,11H2,1-3H3,(H,22,25)
• InChIKey: LQJWZZQKXZKIMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-(1-methyl-1H-imidazol-2-yl)benzamide
• IUPAC传统名: N-(2-butyl-4-methylpyrazol-3-yl)-2-(1-methylimidazol-2-yl)benzamide
• 别名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-(1-methyl-1H-imidazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.5861025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.061234
• LogD (pH = 7.4): 3.5357904
• Log P: 3.5495784
• 摩尔折射率: 121.6161 cm^3
• 极化性: 37.64117 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: 1.89
• LOG S: -3.27
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6