3-{1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}-5-methyl-1,2-oxazole

• ChemBase编号: 475941
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(C(=O)N2C(c3noc(c3)C)CCC2)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCCC1c1noc(c1)C
• InChI: InChI=1S/C19H20N4O3/c1-12-10-16(22-26-12)18-4-3-9-23(18)19(24)17-11-15(20-21-17)13-5-7-14(25-2)8-6-13/h5-8,10-11,18H,3-4,9H2,1-2H3,(H,20,21)
• InChIKey: PXHCMFGVYQCXFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}-5-methyl-1,2-oxazole
• IUPAC传统名: 3-{1-[5-(4-methoxyphenyl)-2H-pyrazole-3-carbonyl]pyrrolidin-2-yl}-5-methyl-1,2-oxazole
• 别名: 3-(1-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-2-pyrrolidinyl)-5-methylisoxazole

理论计算性质

JChem

• Acid pKa: 9.420434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.35856
• LogD (pH = 7.4): 2.3546107
• Log P: 2.3586333
• 摩尔折射率: 97.6905 cm^3
• 极化性: 37.41867 Å^3
• 极化表面积: 84.25 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: 0.39
• LOG S: -2.1
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 4