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

• ChemBase编号: 790918
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: c1(C(NC(=O)c2cc(no2)CC(C)C)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NC(c1c(C)n[nH]c1C)C(=O)O)C
• InChI: InChI=1S/C15H20N4O4/c1-7(2)5-10-6-11(23-19-10)14(20)16-13(15(21)22)12-8(3)17-18-9(12)4/h6-7,13H,5H2,1-4H3,(H,16,20)(H,17,18)(H,21,22)
• InChIKey: OWDMOXFGQYVNIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 121.11 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 3
• Log P: 1.16
• LOG S: -2.52

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.6639736
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1300192
• LogD (pH = 7.4): -2.453784
• Log P: 0.35553062
• 摩尔折射率: 83.5917 cm^3
• 极化性: 30.701218 Å^3
• 极化表面积: 121.11 Å^2