[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 566043
• 分子式: C16H19FN6
• 平均质量: 314.3606632
• 单一同位素质量: 314.16552286
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(Cc1n(cnn1)CC)C
• Canonical SMILES: CCn1cnnc1CN(Cc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C16H19FN6/c1-3-23-11-19-20-15(23)10-22(2)9-13-8-18-21-16(13)12-4-6-14(17)7-5-12/h4-8,11H,3,9-10H2,1-2H3,(H,18,21)
• InChIKey: IMNROKFQDWQRPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501363
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8034725
• LogD (pH = 7.4): 1.6582249
• Log P: 1.693806
• 摩尔折射率: 90.0246 cm^3
• 极化性: 33.907955 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: 0.98
• LOG S: -1.33
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6