{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[(5-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 550785
• 分子式: C23H22FN3OS
• 平均质量: 407.5036832
• 单一同位素质量: 407.14676156
• SMILES: n1(nc(c(c1)CNCc1sc(cc1)C)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CNCc1ccc(s1)C)c1ccccc1F
• InChI: InChI=1S/C23H22FN3OS/c1-16-7-12-20(29-16)14-25-13-18-15-27(22-6-4-3-5-21(22)24)26-23(18)17-8-10-19(28-2)11-9-17/h3-12,15,25H,13-14H2,1-2H3
• InChIKey: PLLOFZVVJMPNNW-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}[(5-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: {[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl}[(5-methylthiophen-2-yl)methyl]amine
• 别名: 1-[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-[(5-methyl-2-thienyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0205352
• LogD (pH = 7.4): 4.640282
• Log P: 5.918735
• 摩尔折射率: 115.6703 cm^3
• 极化性: 45.744934 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.97
• LOG S: -6.17
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 6