1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 732530
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: c1(nc(c(o1)C)CN1CCN(CCn2ncnc2)CC1)c1c(ccs1)C
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)CCn1cncn1)c1sccc1C
• InChI: InChI=1S/C18H24N6OS/c1-14-3-10-26-17(14)18-21-16(15(2)25-18)11-23-6-4-22(5-7-23)8-9-24-13-19-12-20-24/h3,10,12-13H,4-9,11H2,1-2H3
• InChIKey: VMNFSDKZVAPZFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.018755933
• LogD (pH = 7.4): 1.5772129
• Log P: 1.8430877
• 摩尔折射率: 125.1869 cm^3
• 极化性: 39.44321 Å^3
• 极化表面积: 63.22 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: 6
• 质子供体: 0
• Log P: 0.82
• LOG S: -1.61
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 6