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

• ChemBase编号: 754136
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(noc(c1)CCC)C(=O)N1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC(CC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C18H26N4O2/c1-4-5-14-10-17(21-24-14)18(23)22-8-6-13(7-9-22)16-11-15(12(2)3)19-20-16/h10-13H,4-9H2,1-3H3,(H,19,20)
• InChIKey: YNTCGMSAFFCKNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(propan-2-yl)-1H-pyrazol-5-yl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidine
• IUPAC传统名: 4-(5-isopropyl-2H-pyrazol-3-yl)-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidine
• 别名: 4-(3-isopropyl-1H-pyrazol-5-yl)-1-[(5-propylisoxazol-3-yl)carbonyl]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): 2.9798057
• LogD (pH = 7.4): 2.9805892
• Log P: 2.9805992
• 摩尔折射率: 94.4949 cm^3
• 极化性: 34.945374 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.14
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5