3-(dimethyl-1,2-oxazol-4-yl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 329114
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c1(c(onc1C)C)CCC(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CCn1ncnc1)CCc1c(C)noc1C
• InChI: InChI=1S/C16H24N6O2/c1-13-15(14(2)24-19-13)3-4-16(23)21-8-5-20(6-9-21)7-10-22-12-17-11-18-22/h11-12H,3-10H2,1-2H3
• InChIKey: QTTZILZZRVKFGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one
• 别名: 1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-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): -1.2936714
• LogD (pH = 7.4): -0.27434623
• Log P: -0.21836995
• 摩尔折射率: 102.982 cm^3
• 极化性: 33.911846 Å^3
• 极化表面积: 80.29 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: -0.15
• LOG S: -2.81
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6