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

• ChemBase编号: 502902
• 分子式: C16H19FN6
• 平均质量: 314.3606632
• 单一同位素质量: 314.16552286
• SMILES: n1(c(nnc1)CCNCc1c(n[nH]c1)c1ccc(cc1)F)CC
• Canonical SMILES: CCn1cnnc1CCNCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C16H19FN6/c1-2-23-11-20-21-15(23)7-8-18-9-13-10-19-22-16(13)12-3-5-14(17)6-4-12/h3-6,10-11,18H,2,7-9H2,1H3,(H,19,22)
• InChIKey: BVJOYVHLDNGPRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.503605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5890416
• LogD (pH = 7.4): -0.33966798
• Log P: 1.5477709
• 摩尔折射率: 89.4293 cm^3
• 极化性: 33.832092 Å^3
• 极化表面积: 71.42 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: 4
• 质子供体: 2
• Log P: 0.62
• LOG S: -1.01
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7