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

• ChemBase编号: 423156
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(C(=O)N2CCC(c3cc(n[nH]3)C(C)C)CC2)nonc1C
• Canonical SMILES: CC(c1n[nH]c(c1)C1CCN(CC1)C(=O)c1nonc1C)C
• InChI: InChI=1S/C15H21N5O2/c1-9(2)12-8-13(17-16-12)11-4-6-20(7-5-11)15(21)14-10(3)18-22-19-14/h8-9,11H,4-7H2,1-3H3,(H,16,17)
• InChIKey: FNMZCDHVWUFRQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.736057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1688235
• LogD (pH = 7.4): 1.1696069
• Log P: 1.1696169
• 摩尔折射率: 83.7403 cm^3
• 极化性: 30.44222 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.16
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3