1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 720803
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: n1n(c(c(c1C)CCC(=O)N1CCN(Cc2nc(on2)C)CC1)C)C
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C17H26N6O2/c1-12-15(13(2)21(4)19-12)5-6-17(24)23-9-7-22(8-10-23)11-16-18-14(3)25-20-16/h5-11H2,1-4H3
• InChIKey: DRBCYNCSKPAYTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.44168714
• LogD (pH = 7.4): 0.4703817
• Log P: 0.47075808
• 摩尔折射率: 107.457 cm^3
• 极化性: 35.67222 Å^3
• 极化表面积: 80.29 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: 6
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.36
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5