2-(5-methyl-1,2-oxazol-3-yl)-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 313942
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(n(nc(c1)C)c1ccccc1)NC(=O)N1C(c2noc(c2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1noc(c1)C)Nc1cc(nn1c1ccccc1)C
• InChI: InChI=1S/C20H23N5O2/c1-14-12-19(25(22-14)16-8-4-3-5-9-16)21-20(26)24-11-7-6-10-18(24)17-13-15(2)27-23-17/h3-5,8-9,12-13,18H,6-7,10-11H2,1-2H3,(H,21,26)
• InChIKey: RWWJOVSMHYWVPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1,2-oxazol-3-yl)-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: 2-(5-methyl-1,2-oxazol-3-yl)-N-(5-methyl-2-phenylpyrazol-3-yl)piperidine-1-carboxamide
• 别名: 2-(5-methylisoxazol-3-yl)-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.8876295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0633872
• LogD (pH = 7.4): 3.0636125
• Log P: 3.0636165
• 摩尔折射率: 104.167 cm^3
• 极化性: 39.161964 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.28
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 3