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

• ChemBase编号: 576559
• 分子式: C21H22FN7OS
• 平均质量: 439.5090832
• 单一同位素质量: 439.15905758
• SMILES: n1(nc(c(c1)CNCCSc1n(nnn1)C)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CNCCSc1nnnn1C)c1ccccc1F
• InChI: InChI=1S/C21H22FN7OS/c1-28-21(24-26-27-28)31-12-11-23-13-16-14-29(19-6-4-3-5-18(19)22)25-20(16)15-7-9-17(30-2)10-8-15/h3-10,14,23H,11-13H2,1-2H3
• InChIKey: XSULKTXTSRVLOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.83818316
• LogD (pH = 7.4): 2.3199112
• Log P: 3.869488
• 摩尔折射率: 133.1125 cm^3
• 极化性: 47.06655 Å^3
• 极化表面积: 82.68 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.92
• LOG S: -5.57
• 极化表面积: 82.68 Å^2
• 可自由旋转的化学键: 8