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

• ChemBase编号: 513717
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c1(C(=O)N2CCC(c3cc(n[nH]3)c3c(Cl)cccc3)CC2)onc(c1)C
• Canonical SMILES: Cc1noc(c1)C(=O)N1CCC(CC1)c1[nH]nc(c1)c1ccccc1Cl
• InChI: InChI=1S/C19H19ClN4O2/c1-12-10-18(26-23-12)19(25)24-8-6-13(7-9-24)16-11-17(22-21-16)14-4-2-3-5-15(14)20/h2-5,10-11,13H,6-9H2,1H3,(H,21,22)
• InChIKey: XCFDNHAQOQTECO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.303832
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7416148
• LogD (pH = 7.4): 2.741695
• Log P: 2.741696
• 摩尔折射率: 100.8373 cm^3
• 极化性: 38.63035 Å^3
• 极化表面积: 75.02 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: 1.59
• LOG S: -3.25
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3