N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-1H-imidazole-2-carboxamide

• ChemBase编号: 469607
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: N(C(=O)c1ncc[nH]1)C(c1cc(c(cc1)C)C)c1cnccc1
• Canonical SMILES: Cc1cc(ccc1C)C(c1cccnc1)NC(=O)c1[nH]ccn1
• InChI: InChI=1S/C18H18N4O/c1-12-5-6-14(10-13(12)2)16(15-4-3-7-19-11-15)22-18(23)17-20-8-9-21-17/h3-11,16H,1-2H3,(H,20,21)(H,22,23)
• InChIKey: BODZCBLTCXFRQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-1H-imidazole-2-carboxamide
• 别名: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.847765
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5580418
• LogD (pH = 7.4): 2.6221168
• Log P: 2.6245208
• 摩尔折射率: 89.286 cm^3
• 极化性: 33.63651 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.29
• LOG S: -2.09
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4