2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(5-phenyl-1,2-oxazol-3-yl)formamido]acetic acid

• ChemBase编号: 738403
• 分子式: C17H16N4O4
• 平均质量: 340.33334
• 单一同位素质量: 340.11715501
• SMILES: c1(C(NC(=O)c2noc(c2)c2ccccc2)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C17H16N4O4/c1-9-14(10(2)20-19-9)15(17(23)24)18-16(22)12-8-13(25-21-12)11-6-4-3-5-7-11/h3-8,15H,1-2H3,(H,18,22)(H,19,20)(H,23,24)
• InChIKey: JJVNNPCHUOOEPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(5-phenyl-1,2-oxazol-3-yl)formamido]acetic acid
• IUPAC传统名: (3,5-dimethyl-1H-pyrazol-4-yl)[(5-phenyl-1,2-oxazol-3-yl)formamido]acetic acid
• 别名: (3,5-dimethyl-1H-pyrazol-4-yl){[(5-phenyl-3-isoxazolyl)carbonyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.103853
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.34974995
• LogD (pH = 7.4): -1.8749363
• Log P: 0.8985617
• 摩尔折射率: 89.9879 cm^3
• 极化性: 34.26662 Å^3
• 极化表面积: 121.11 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: 3
• Log P: 1.4
• LOG S: -2.88
• 极化表面积: 121.11 Å^2
• 可自由旋转的化学键: 5