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

• ChemBase编号: 336937
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C1(C(=O)N2CCC(c3cc(n[nH]3)C(C)C)CC2)ON=C(C1)C(C)C
• Canonical SMILES: CC(C1=NOC(C1)C(=O)N1CCC(CC1)c1[nH]nc(c1)C(C)C)C
• InChI: InChI=1S/C18H28N4O2/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/h9,11-13,17H,5-8,10H2,1-4H3,(H,19,20)
• InChIKey: VLZUCXYQDBUOBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.64777
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7914646
• LogD (pH = 7.4): 2.7981603
• Log P: 2.7982461
• 摩尔折射率: 93.5064 cm^3
• 极化性: 35.85881 Å^3
• 极化表面积: 70.58 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: 3.23
• LOG S: -4.38
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4