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

• ChemBase编号: 560206
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C2ON=C(C2)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)C1ON=C(C1)C
• InChI: InChI=1S/C20H24N4O3/c1-13-10-18(27-23-13)20(25)24-8-6-14(7-9-24)19-17(12-21-22-19)15-4-3-5-16(11-15)26-2/h3-5,11-12,14,18H,6-10H2,1-2H3,(H,21,22)
• InChIKey: ZSHLZYUZYAUMQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.041306
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6586322
• LogD (pH = 7.4): 1.6692487
• Log P: 1.6693859
• 摩尔折射率: 102.1115 cm^3
• 极化性: 40.18578 Å^3
• 极化表面积: 79.81 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: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.22
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 4