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

• ChemBase编号: 383683
• 分子式: C15H17FN6OS
• 平均质量: 348.3984832
• 单一同位素质量: 348.11685841
• SMILES: c1(c2c(cc(cc2)OC)F)c(c[nH]n1)CNCCSc1[nH]nnc1
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CNCCSc1cnn[nH]1
• InChI: InChI=1S/C15H17FN6OS/c1-23-11-2-3-12(13(16)6-11)15-10(8-18-21-15)7-17-4-5-24-14-9-19-22-20-14/h2-3,6,8-9,17H,4-5,7H2,1H3,(H,18,21)(H,19,20,22)
• InChIKey: IQKSFCFANNQARF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.373881
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.9488293
• LogD (pH = 7.4): 0.30642924
• Log P: 0.49406418
• 摩尔折射率: 92.786 cm^3
• 极化性: 35.904762 Å^3
• 极化表面积: 91.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.94
• LOG S: -2.81
• 极化表面积: 91.51 Å^2
• 可自由旋转的化学键: 7