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

• ChemBase编号: 509534
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(nc(c(o1)C)CN(Cc1c(n(nc1)C)C)C)c1c(ccs1)C
• Canonical SMILES: CN(Cc1cnn(c1C)C)Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C17H22N4OS/c1-11-6-7-23-16(11)17-19-15(13(3)22-17)10-20(4)9-14-8-18-21(5)12(14)2/h6-8H,9-10H2,1-5H3
• InChIKey: RUFQTVFMPBDIKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl){[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: [(1,5-dimethylpyrazol-4-yl)methyl](methyl){[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• 别名: 1-(1,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-{[5-methyl-2-(3-methyl-2-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): 1.5613827
• LogD (pH = 7.4): 2.7223845
• Log P: 2.8048015
• 摩尔折射率: 115.636 cm^3
• 极化性: 35.74993 Å^3
• 极化表面积: 47.09 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: 0
• Log P: 2.92
• LOG S: -3.1
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5