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

• ChemBase编号: 743094
• 分子式: C23H24FN5S
• 平均质量: 421.5335632
• 单一同位素质量: 421.17364501
• SMILES: n1n(cc(c1c1ccc(cc1)F)CNCCSc1n(ccn1)C)c1ccc(cc1)C
• Canonical SMILES: Fc1ccc(cc1)c1nn(cc1CNCCSc1nccn1C)c1ccc(cc1)C
• InChI: InChI=1S/C23H24FN5S/c1-17-3-9-21(10-4-17)29-16-19(22(27-29)18-5-7-20(24)8-6-18)15-25-12-14-30-23-26-11-13-28(23)2/h3-11,13,16,25H,12,14-15H2,1-2H3
• InChIKey: MUMKZOVKQBBZCD-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-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl})amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}({2-[(1-methylimidazol-2-yl)sulfanyl]ethyl})amine
• 别名: N-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-[(1-methyl-1H-imidazol-2-yl)thio]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0780492
• LogD (pH = 7.4): 3.5842257
• Log P: 5.2663207
• 摩尔折射率: 122.0654 cm^3
• 极化性: 48.070427 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.92
• LOG S: -7.21
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 8