N-(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 766195
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c(c(nn1C)c1ccccc1)C)NC(=O)N1C(c2noc(c2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1noc(c1)C)Nc1n(C)nc(c1C)c1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-14-13-17(24-28-14)18-11-7-8-12-26(18)21(27)22-20-15(2)19(23-25(20)3)16-9-5-4-6-10-16/h4-6,9-10,13,18H,7-8,11-12H2,1-3H3,(H,22,27)
• InChIKey: NAKYQZNOTVMKRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2,4-dimethyl-5-phenylpyrazol-3-yl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide
• 别名: N-(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)-2-(5-methylisoxazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.721457
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8207228
• LogD (pH = 7.4): 3.820784
• Log P: 3.820785
• 摩尔折射率: 119.9226 cm^3
• 极化性: 41.599667 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: 2.79
• LOG S: -4.35
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 3