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

• ChemBase编号: 770391
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(c(c(on1)C)COC)C(=O)N1CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCCC(C1)c1[nH]ncc1CC
• InChI: InChI=1S/C17H24N4O3/c1-4-12-8-18-19-15(12)13-6-5-7-21(9-13)17(22)16-14(10-23-3)11(2)24-20-16/h8,13H,4-7,9-10H2,1-3H3,(H,18,19)
• InChIKey: SVZNEFHLRRAKPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-ethyl-1H-pyrazol-5-yl)-1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]piperidine
• IUPAC传统名: 3-(4-ethyl-2H-pyrazol-3-yl)-1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]piperidine
• 别名: 3-(4-ethyl-1H-pyrazol-5-yl)-1-{[4-(methoxymethyl)-5-methylisoxazol-3-yl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 15.256257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5138029
• LogD (pH = 7.4): 1.5139377
• Log P: 1.5139394
• 摩尔折射率: 92.6875 cm^3
• 极化性: 33.832386 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.06
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 5