[(1-ethyl-1H-imidazol-2-yl)methyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 765291
• 分子式: C16H18FN5
• 平均质量: 299.3460232
• 单一同位素质量: 299.15462382
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNCc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CNCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C16H18FN5/c1-2-22-8-7-19-15(22)11-18-9-13-10-20-21-16(13)12-3-5-14(17)6-4-12/h3-8,10,18H,2,9,11H2,1H3,(H,20,21)
• InChIKey: DPFXAPUBTUHGHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-imidazol-2-yl)methyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [(1-ethylimidazol-2-yl)methyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine
• 别名: 1-(1-ethyl-1H-imidazol-2-yl)-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 14.503485
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.54545885
• LogD (pH = 7.4): 2.005951
• Log P: 2.2712097
• 摩尔折射率: 84.5137 cm^3
• 极化性: 32.944695 Å^3
• 极化表面积: 58.53 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: 3
• 质子供体: 2
• Log P: 1.13
• LOG S: -1.34
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6