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

• ChemBase编号: 841834
• 分子式: C21H21FN6OS
• 平均质量: 424.4944432
• 单一同位素质量: 424.14815854
• SMILES: n1c(c(cn1c1ccccc1)CNCCSc1[nH]nnc1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CNCCSc1cnn[nH]1)c1ccccc1
• InChI: InChI=1S/C21H21FN6OS/c1-29-17-7-8-18(19(22)11-17)21-15(12-23-9-10-30-20-13-24-27-25-20)14-28(26-21)16-5-3-2-4-6-16/h2-8,11,13-14,23H,9-10,12H2,1H3,(H,24,25,27)
• InChIKey: RARREQHHENKQMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -5.21
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 2
• Log P: 3.87

JChem

• 摩尔折射率: 117.4603 cm^3
• 极化性: 46.15468 Å^3
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 7.3739705
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.84143275
• LogD (pH = 7.4): 2.106522
• Log P: 2.2936034