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

• ChemBase编号: 702468
• 分子式: C22H23FN6S
• 平均质量: 422.5216232
• 单一同位素质量: 422.16889399
• SMILES: n1n(cc(c1c1ccc(cc1)F)CNCCSc1n(cnn1)C)c1ccc(cc1)C
• Canonical SMILES: Fc1ccc(cc1)c1nn(cc1CNCCSc1nncn1C)c1ccc(cc1)C
• InChI: InChI=1S/C22H23FN6S/c1-16-3-9-20(10-4-16)29-14-18(21(27-29)17-5-7-19(23)8-6-17)13-24-11-12-30-22-26-25-15-28(22)2/h3-10,14-15,24H,11-13H2,1-2H3
• InChIKey: ZDOPDUAKKOSSDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2505988
• LogD (pH = 7.4): 2.6943123
• Log P: 4.305869
• 摩尔折射率: 122.2816 cm^3
• 极化性: 47.180614 Å^3
• 极化表面积: 60.56 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: 6
• 质子供体: 1
• Log P: 3.38
• LOG S: -6.86
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 8