N-[(4-methoxyphenyl)methyl]-4-methyl-N-(pyridin-2-ylmethyl)-1H-imidazole-2-carboxamide

• ChemBase编号: 435198
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(nc(c[nH]1)C)C(=O)N(Cc1ncccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1[nH]cc(n1)C)Cc1ccccn1
• InChI: InChI=1S/C19H20N4O2/c1-14-11-21-18(22-14)19(24)23(13-16-5-3-4-10-20-16)12-15-6-8-17(25-2)9-7-15/h3-11H,12-13H2,1-2H3,(H,21,22)
• InChIKey: JIZQFPDKPYKZST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-4-methyl-N-(pyridin-2-ylmethyl)-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-4-methyl-N-(pyridin-2-ylmethyl)-1H-imidazole-2-carboxamide
• 别名: N-(4-methoxybenzyl)-4-methyl-N-(2-pyridinylmethyl)-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.224759
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7973298
• LogD (pH = 7.4): 1.8164456
• Log P: 1.8167577
• 摩尔折射率: 94.9626 cm^3
• 极化性: 36.23709 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.77
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5