[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl][(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 725469
• 分子式: C20H23FN4
• 平均质量: 338.4218232
• 单一同位素质量: 338.19067498
• SMILES: c1([nH]c(nc1C)CC)CN(Cc1ccc(F)cc1)Cc1ccncc1
• Canonical SMILES: CCc1[nH]c(c(n1)C)CN(Cc1ccc(cc1)F)Cc1ccncc1
• InChI: InChI=1S/C20H23FN4/c1-3-20-23-15(2)19(24-20)14-25(13-17-8-10-22-11-9-17)12-16-4-6-18(21)7-5-16/h4-11H,3,12-14H2,1-2H3,(H,23,24)
• InChIKey: WJRRMXBSTWNMLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl][(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: [(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl][(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amine
• 别名: 1-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-(4-fluorobenzyl)-N-(pyridin-4-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.462918
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1390883
• LogD (pH = 7.4): 2.8151953
• Log P: 3.0451202
• 摩尔折射率: 98.3768 cm^3
• 极化性: 37.4938 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -1.84
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7