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

• ChemBase编号: 505853
• 分子式: C23H24FN5OS
• 平均质量: 437.5329632
• 单一同位素质量: 437.16855963
• SMILES: n1c(c(cn1c1ccccc1)CNCCSc1n(ccn1)C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CNCCSc1nccn1C)c1ccccc1
• InChI: InChI=1S/C23H24FN5OS/c1-28-12-10-26-23(28)31-13-11-25-15-17-16-29(18-6-4-3-5-7-18)27-22(17)20-9-8-19(30-2)14-21(20)24/h3-10,12,14,16,25H,11,13,15H2,1-2H3
• InChIKey: ZFAAVFUSHPNQHS-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-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl})amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}({2-[(1-methylimidazol-2-yl)sulfanyl]ethyl})amine
• 别名: N-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-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): 1.408186
• LogD (pH = 7.4): 2.916873
• Log P: 4.595228
• 摩尔折射率: 123.4874 cm^3
• 极化性: 48.815247 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: 4.47
• LOG S: -6.35
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 8