N-[(4-fluorophenyl)methyl]-1-methyl-N-(1-phenylethyl)-1H-imidazole-5-carboxamide

• ChemBase编号: 548422
• 分子式: C20H20FN3O
• 平均质量: 337.3907032
• 单一同位素质量: 337.1590405
• SMILES: c1(C(=O)N(C(c2ccccc2)C)Cc2ccc(F)cc2)n(cnc1)C
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1cncn1C)C(c1ccccc1)C
• InChI: InChI=1S/C20H20FN3O/c1-15(17-6-4-3-5-7-17)24(13-16-8-10-18(21)11-9-16)20(25)19-12-22-14-23(19)2/h3-12,14-15H,13H2,1-2H3
• InChIKey: RBWKBBIYLPNROR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-1-methyl-N-(1-phenylethyl)-1H-imidazole-5-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-methyl-N-(1-phenylethyl)imidazole-4-carboxamide
• 别名: N-(4-fluorobenzyl)-1-methyl-N-(1-phenylethyl)-1H-imidazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1957724
• LogD (pH = 7.4): 3.302946
• Log P: 3.3046687
• 摩尔折射率: 96.5192 cm^3
• 极化性: 36.100723 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.41
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5