{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(5-methylpyrazin-2-yl)methyl]amine

• ChemBase编号: 823110
• 分子式: C22H22FN5S
• 平均质量: 407.5069832
• 单一同位素质量: 407.15799495
• SMILES: n1(nc(c2c(sc(c2)C)C)c(c1)CNCc1ncc(nc1)C)c1c(F)cccc1
• Canonical SMILES: Cc1cnc(cn1)CNCc1cn(nc1c1cc(sc1C)C)c1ccccc1F
• InChI: InChI=1S/C22H22FN5S/c1-14-9-26-18(12-25-14)11-24-10-17-13-28(21-7-5-4-6-20(21)23)27-22(17)19-8-15(2)29-16(19)3/h4-9,12-13,24H,10-11H2,1-3H3
• InChIKey: LHYJCYMQACFWCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(5-methylpyrazin-2-yl)methyl]amine
• IUPAC传统名: {[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}[(5-methylpyrazin-2-yl)methyl]amine
• 别名: 1-[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-[(5-methyl-2-pyrazinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4232147
• LogD (pH = 7.4): 4.0347037
• Log P: 4.367325
• 摩尔折射率: 114.2348 cm^3
• 极化性: 44.963017 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.27
• LOG S: -6.39
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6