2-{4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-amido]-3,5-dimethyl-1H-pyrazol-1-yl}acetic acid

• ChemBase编号: 822729
• 分子式: C18H17ClN4O4
• 平均质量: 388.80498
• 单一同位素质量: 388.09383272
• SMILES: n1(nc(c(c1C)NC(=O)c1c(noc1C)c1c(Cl)cccc1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)NC(=O)c1c(C)onc1c1ccccc1Cl)C
• InChI: InChI=1S/C18H17ClN4O4/c1-9-16(10(2)23(21-9)8-14(24)25)20-18(26)15-11(3)27-22-17(15)12-6-4-5-7-13(12)19/h4-7H,8H2,1-3H3,(H,20,26)(H,24,25)
• InChIKey: CXKGCCKVEBRPAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-amido]-3,5-dimethyl-1H-pyrazol-1-yl}acetic acid
• IUPAC传统名: {4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-amido]-3,5-dimethylpyrazol-1-yl}acetic acid
• 别名: [4-({[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carbonyl}amino)-3,5-dimethyl-1H-pyrazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.7976103
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.74381816
• LogD (pH = 7.4): -0.7849904
• Log P: 2.266383
• 摩尔折射率: 112.4814 cm^3
• 极化性: 38.130016 Å^3
• 极化表面积: 110.25 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: 0.46
• LOG S: -2.42
• 极化表面积: 110.25 Å^2
• 可自由旋转的化学键: 5