2-(5-methyl-1,2-oxazol-3-yl)-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase编号: 493478
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(C(=O)N2C(c3noc(c3)C)CCCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCCCC1c1noc(c1)C)C
• InChI: InChI=1S/C17H24N4O2/c1-4-8-20-11-14(13(3)18-20)17(22)21-9-6-5-7-16(21)15-10-12(2)23-19-15/h10-11,16H,4-9H2,1-3H3
• InChIKey: NIXHIRMKLRRWKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1,2-oxazol-3-yl)-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC传统名: 2-(5-methyl-1,2-oxazol-3-yl)-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidine
• 别名: 2-(5-methyl-3-isoxazolyl)-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1420383
• LogD (pH = 7.4): 2.1421714
• Log P: 2.142173
• 摩尔折射率: 100.2667 cm^3
• 极化性: 33.027233 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.55
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4