N,4-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-imidazole-5-carboxamide

• ChemBase编号: 688746
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(C(=O)N(Cc2ccc(n3nccc3)cc2)C)c(nc[nH]1)C
• Canonical SMILES: CN(C(=O)c1[nH]cnc1C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C16H17N5O/c1-12-15(18-11-17-12)16(22)20(2)10-13-4-6-14(7-5-13)21-9-3-8-19-21/h3-9,11H,10H2,1-2H3,(H,17,18)
• InChIKey: QEOHJKOMRHDDFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-imidazole-5-carboxamide
• IUPAC传统名: N,5-dimethyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}-3H-imidazole-4-carboxamide
• 别名: N,4-dimethyl-N-[4-(1H-pyrazol-1-yl)benzyl]-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.922074
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8831561
• LogD (pH = 7.4): 1.0123222
• Log P: 1.0144311
• 摩尔折射率: 85.3279 cm^3
• 极化性: 32.095806 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.32
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4