{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl){[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}amine

• ChemBase编号: 760050
• 分子式: C22H24N4OS
• 平均质量: 392.51716
• 单一同位素质量: 392.16708241
• SMILES: n1(nc(cc1C)C)c1cc(CN(Cc2nc(c3cscc3)oc2C)C)ccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1cscc1)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C22H24N4OS/c1-15-10-16(2)26(24-15)20-7-5-6-18(11-20)12-25(4)13-21-17(3)27-22(23-21)19-8-9-28-14-19/h5-11,14H,12-13H2,1-4H3
• InChIKey: KDOXGEXIAATEHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl){[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: {[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}(methyl){[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}amine
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-methyl-N-{[5-methyl-2-(3-thienyl)-1,3-oxazol-4-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0350685
• LogD (pH = 7.4): 3.6961515
• Log P: 4.0840025
• 摩尔折射率: 124.8605 cm^3
• 极化性: 44.26302 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.71
• LOG S: -5.5
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6