{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amine

• ChemBase编号: 429784
• 分子式: C14H15FN6S
• 平均质量: 318.3725032
• 单一同位素质量: 318.10629373
• SMILES: n1c([nH]nc1)SCCNCc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCCSc1ncn[nH]1
• InChI: InChI=1S/C14H15FN6S/c15-12-3-1-10(2-4-12)13-11(8-18-20-13)7-16-5-6-22-14-17-9-19-21-14/h1-4,8-9,16H,5-7H2,(H,18,20)(H,17,19,21)
• InChIKey: LMYIJRDZZWGZQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.2210894
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.45447165
• LogD (pH = 7.4): 0.7699421
• Log P: 0.91694367
• 摩尔折射率: 87.3599 cm^3
• 极化性: 33.373493 Å^3
• 极化表面积: 82.28 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: 3
• Log P: 2.21
• LOG S: -2.4
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 7