[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]({[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 651054
• 分子式: C16H19FN6
• 平均质量: 314.3606632
• 单一同位素质量: 314.16552286
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(Cc1ncnn1CC)C
• Canonical SMILES: CCn1ncnc1CN(Cc1cn[nH]c1c1ccc(cc1)F)C
• InChI: InChI=1S/C16H19FN6/c1-3-23-15(18-11-20-23)10-22(2)9-13-8-19-21-16(13)12-4-6-14(17)7-5-12/h4-8,11H,3,9-10H2,1-2H3,(H,19,21)
• InChIKey: BVEZHXDGZFOSAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]({[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: [(2-ethyl-1,2,4-triazol-3-yl)methyl]({[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl})methylamine
• 别名: 1-(1-ethyl-1H-1,2,4-triazol-5-yl)-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 11.594138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1853284
• LogD (pH = 7.4): 1.8065197
• Log P: 1.8245429
• 摩尔折射率: 100.2839 cm^3
• 极化性: 33.89226 Å^3
• 极化表面积: 62.63 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: 1.96
• LOG S: -2.16
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6