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

• ChemBase编号: 865738
• 分子式: C14H16N4OS
• 平均质量: 288.36804
• 单一同位素质量: 288.10448215
• SMILES: c1(n[nH]c(c1)CN(Cc1nc(oc1)C)C)c1sccc1
• Canonical SMILES: CN(Cc1[nH]nc(c1)c1cccs1)Cc1coc(n1)C
• InChI: InChI=1S/C14H16N4OS/c1-10-15-12(9-19-10)8-18(2)7-11-6-13(17-16-11)14-4-3-5-20-14/h3-6,9H,7-8H2,1-2H3,(H,16,17)
• InChIKey: YJWNDLGXZPAIKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.707982
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2701485
• LogD (pH = 7.4): 1.8062356
• Log P: 1.8199526
• 摩尔折射率: 79.0602 cm^3
• 极化性: 31.132687 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -1.69
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5