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

• ChemBase编号: 487175
• 分子式: C20H20N4OS
• 平均质量: 364.464
• 单一同位素质量: 364.13578228
• SMILES: c1(c(nn(c1)c1ccccc1)c1sccc1)CN(Cc1onc(c1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1cccs1)c1ccccc1)Cc1onc(c1)C
• InChI: InChI=1S/C20H20N4OS/c1-15-11-18(25-22-15)14-23(2)12-16-13-24(17-7-4-3-5-8-17)21-20(16)19-9-6-10-26-19/h3-11,13H,12,14H2,1-2H3
• InChIKey: CLRXKAACEJMINU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methyl-1,2-oxazol-5-yl)methyl]{[1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: methyl[(3-methyl-1,2-oxazol-5-yl)methyl]{[1-phenyl-3-(thiophen-2-yl)pyrazol-4-yl]methyl}amine
• 别名: N-methyl-1-(3-methylisoxazol-5-yl)-N-{[1-phenyl-3-(2-thienyl)-1H-pyrazol-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): 2.0502555
• LogD (pH = 7.4): 3.646993
• Log P: 3.9510746
• 摩尔折射率: 105.1401 cm^3
• 极化性: 41.4211 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: 4
• 质子供体: 0
• Log P: 3.8
• LOG S: -4.09
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6