3-methyl-5-[1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidin-2-yl]-1,2-oxazole

• ChemBase编号: 602743
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(C(=O)N2C(c3onc(c3)C)CCC2)cc(n[nH]1)c1ccccc1
• Canonical SMILES: Cc1noc(c1)C1CCCN1C(=O)c1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C18H18N4O2/c1-12-10-17(24-21-12)16-8-5-9-22(16)18(23)15-11-14(19-20-15)13-6-3-2-4-7-13/h2-4,6-7,10-11,16H,5,8-9H2,1H3,(H,19,20)
• InChIKey: MQJRXDJKMNJMEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-[1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidin-2-yl]-1,2-oxazole
• IUPAC传统名: 3-methyl-5-[1-(5-phenyl-2H-pyrazole-3-carbonyl)pyrrolidin-2-yl]-1,2-oxazole
• 别名: 3-methyl-5-{1-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]pyrrolidin-2-yl}isoxazole

理论计算性质

JChem

• Acid pKa: 9.366035
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.134373
• LogD (pH = 7.4): 2.1298969
• Log P: 2.1344533
• 摩尔折射率: 90.9937 cm^3
• 极化性: 34.89453 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: 2.5
• LOG S: -3.69
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3