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

• ChemBase编号: 526511
• 分子式: C22H24FN5S
• 平均质量: 409.5228632
• 单一同位素质量: 409.17364501
• SMILES: n1(nc(c(c1)CN(Cc1nc(c[nH]1)C)C)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F
• InChI: InChI=1S/C22H24FN5S/c1-14-10-24-21(25-14)13-27(4)11-17-12-28(20-8-6-5-7-19(20)23)26-22(17)18-9-15(2)29-16(18)3/h5-10,12H,11,13H2,1-4H3,(H,24,25)
• InChIKey: RRDSOBWWAVVYPA-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}(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: {[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• 别名: 1-[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.010586
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7991018
• LogD (pH = 7.4): 4.966452
• Log P: 5.058942
• 摩尔折射率: 116.6473 cm^3
• 极化性: 45.413204 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.63
• LOG S: -5.98
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6