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

• ChemBase编号: 763344
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: c1(C(C(=O)O)NC(=O)CCc2nc(no2)c2ccccc2)c([nH]nc1C)C
• Canonical SMILES: O=C(NC(c1c(C)n[nH]c1C)C(=O)O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H19N5O4/c1-10-15(11(2)22-21-10)16(18(25)26)19-13(24)8-9-14-20-17(23-27-14)12-6-4-3-5-7-12/h3-7,16H,8-9H2,1-2H3,(H,19,24)(H,21,22)(H,25,26)
• InChIKey: YADLKJIJNMYYIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1257758
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.006710314
• LogD (pH = 7.4): -1.5940936
• Log P: 1.2153668
• 摩尔折射率: 108.0092 cm^3
• 极化性: 36.638474 Å^3
• 极化表面积: 134.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 1.98
• LOG S: -3.58
• 极化表面积: 134.0 Å^2
• 可自由旋转的化学键: 7