2-{5-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

• ChemBase编号: 561863
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CCC(c2[nH]nc(c2)CC(=O)O)CC1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C20H20N4O4/c25-19(26)11-15-10-16(22-21-15)13-6-8-24(9-7-13)20(27)17-12-18(28-23-17)14-4-2-1-3-5-14/h1-5,10,12-13H,6-9,11H2,(H,21,22)(H,25,26)
• InChIKey: ULRAFJMKWUIQKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• IUPAC传统名: {5-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• 别名: (5-{1-[(5-phenylisoxazol-3-yl)carbonyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 4.0596194
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.573725
• LogD (pH = 7.4): -1.096337
• Log P: 2.0298796
• 摩尔折射率: 102.3766 cm^3
• 极化性: 39.206425 Å^3
• 极化表面积: 112.32 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: 6
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.4
• 极化表面积: 112.32 Å^2
• 可自由旋转的化学键: 5