{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(2-methyl-1H-imidazol-4-yl)methyl]amine

• ChemBase编号: 836884
• 分子式: C16H18FN5
• 平均质量: 299.3460232
• 单一同位素质量: 299.15462382
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(Cc1nc([nH]c1)C)C
• Canonical SMILES: CN(Cc1cn[nH]c1c1ccc(cc1)F)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C16H18FN5/c1-11-18-8-15(20-11)10-22(2)9-13-7-19-21-16(13)12-3-5-14(17)6-4-12/h3-8H,9-10H2,1-2H3,(H,18,20)(H,19,21)
• InChIKey: SFUUKAPSSXYDHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(2-methyl-1H-imidazol-4-yl)methyl]amine
• IUPAC传统名: {[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}(methyl)[(2-methyl-1H-imidazol-4-yl)methyl]amine
• 别名: 1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(2-methyl-1H-imidazol-4-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 11.588054
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.18425599
• LogD (pH = 7.4): 1.5198789
• Log P: 1.7392948
• 摩尔折射率: 85.0041 cm^3
• 极化性: 32.940674 Å^3
• 极化表面积: 60.6 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: 3
• 质子供体: 2
• Log P: 1.93
• LOG S: -2.02
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 5