1-[2-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one

• ChemBase编号: 427872
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(noc1CCC(=O)N1C(c2nn(cc2)C)CCCC1)c1ccccc1
• Canonical SMILES: Cn1ccc(n1)C1CCCCN1C(=O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-24-14-12-16(22-24)17-9-5-6-13-25(17)19(26)11-10-18-21-20(23-27-18)15-7-3-2-4-8-15/h2-4,7-8,12,14,17H,5-6,9-11,13H2,1H3
• InChIKey: IIXSAXJOSWAENW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[2-(1-methylpyrazol-3-yl)piperidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• 别名: 2-(1-methyl-1H-pyrazol-3-yl)-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0291417
• LogD (pH = 7.4): 3.0291786
• Log P: 3.029179
• 摩尔折射率: 123.9159 cm^3
• 极化性: 39.0915 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.1
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5