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

• ChemBase编号: 324090
• 分子式: C23H24FN5OS
• 平均质量: 437.5329632
• 单一同位素质量: 437.16855963
• SMILES: n1n(cc(c1c1cc(F)ccc1)CNCCSc1n(ccn1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1cccc(c1)F)CNCCSc1nccn1C
• InChI: InChI=1S/C23H24FN5OS/c1-28-12-10-26-23(28)31-13-11-25-15-18-16-29(20-6-8-21(30-2)9-7-20)27-22(18)17-4-3-5-19(24)14-17/h3-10,12,14,16,25H,11,13,15H2,1-2H3
• InChIKey: FGWMEQQKNZDUFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl})amine
• IUPAC传统名: {[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}({2-[(1-methylimidazol-2-yl)sulfanyl]ethyl})amine
• 别名: N-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4070915
• LogD (pH = 7.4): 2.9135387
• Log P: 4.595228
• 摩尔折射率: 123.4874 cm^3
• 极化性: 48.808887 Å^3
• 极化表面积: 56.9 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: 6
• 质子供体: 1
• Log P: 4.63
• LOG S: -6.36
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 8