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

• ChemBase编号: 481215
• 分子式: C21H21FN4OS
• 平均质量: 396.4810432
• 单一同位素质量: 396.14201053
• SMILES: n1(nc(c(c1)CN(Cc1nocc1)C)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: CN(Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F)Cc1ccon1
• InChI: InChI=1S/C21H21FN4OS/c1-14-10-18(15(2)28-14)21-16(11-25(3)13-17-8-9-27-24-17)12-26(23-21)20-7-5-4-6-19(20)22/h4-10,12H,11,13H2,1-3H3
• InChIKey: ISHLWRHFXMIHON-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)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: {[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: 1-[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-(3-isoxazolylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2106023
• LogD (pH = 7.4): 5.3427315
• Log P: 5.418893
• 摩尔折射率: 110.6938 cm^3
• 极化性: 42.811028 Å^3
• 极化表面积: 47.09 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: 5
• 质子供体: 0
• Log P: 4.28
• LOG S: -4.96
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6