1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 730245
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(cc(no1)C(C)C)C(=O)N1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: CC(c1noc(c1)C(=O)N1CCC(CC1)c1[nH]nc(c1)C(C)C)C
• InChI: InChI=1S/C18H26N4O2/c1-11(2)14-9-16(20-19-14)13-5-7-22(8-6-13)18(23)17-10-15(12(3)4)21-24-17/h9-13H,5-8H2,1-4H3,(H,19,20)
• InChIKey: ZJVGKVHPVWGIDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-(3-isopropyl-1,2-oxazole-5-carbonyl)-4-(5-isopropyl-2H-pyrazol-3-yl)piperidine
• 别名: 1-[(3-isopropylisoxazol-5-yl)carbonyl]-4-(3-isopropyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 14.736057
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7221959
• LogD (pH = 7.4): 2.72298
• Log P: 2.72299
• 摩尔折射率: 94.2626 cm^3
• 极化性: 34.94265 Å^3
• 极化表面积: 75.02 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: 1
• Log P: 1.42
• LOG S: -2.81
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4