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

• ChemBase编号: 653663
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(C(C(=O)O)NC(=O)CCc2ccc(cc2)OCC)c([nH]nc1C)C
• Canonical SMILES: CCOc1ccc(cc1)CCC(=O)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C18H23N3O4/c1-4-25-14-8-5-13(6-9-14)7-10-15(22)19-17(18(23)24)16-11(2)20-21-12(16)3/h5-6,8-9,17H,4,7,10H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)
• InChIKey: HZPIRGZBYBMNKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.734625
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.24062738
• LogD (pH = 7.4): -1.6439866
• Log P: 1.163361
• 摩尔折射率: 93.7684 cm^3
• 极化性: 35.573578 Å^3
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.81
• LOG S: -3.27
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 8