5-methyl-2-phenyl-N-(1-phenylethyl)-1H-imidazole-4-carboxamide

• ChemBase编号: 429705
• 分子式: C19H19N3O
• 平均质量: 305.37366
• 单一同位素质量: 305.15281224
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)NC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)NC(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C19H19N3O/c1-13(15-9-5-3-6-10-15)21-19(23)17-14(2)20-18(22-17)16-11-7-4-8-12-16/h3-13H,1-2H3,(H,20,22)(H,21,23)
• InChIKey: VTEBIFHOKBBDRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-phenyl-N-(1-phenylethyl)-1H-imidazole-4-carboxamide
• IUPAC传统名: 5-methyl-2-phenyl-N-(1-phenylethyl)-1H-imidazole-4-carboxamide
• 别名: 5-methyl-2-phenyl-N-(1-phenylethyl)-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.606543
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6740098
• LogD (pH = 7.4): 3.6778827
• Log P: 3.6803222
• 摩尔折射率: 101.8986 cm^3
• 极化性: 35.308765 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 4.11
• LOG S: -6.17
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4