3-{1-[4-(1-acetamidoethyl)phenyl]-3,5-dimethyl-1H-pyrazol-4-yl}propanoic acid

• ChemBase编号: 367278
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1(nc(c(c1C)CCC(=O)O)C)c1ccc(C(NC(=O)C)C)cc1
• Canonical SMILES: OC(=O)CCc1c(C)nn(c1C)c1ccc(cc1)C(NC(=O)C)C
• InChI: InChI=1S/C18H23N3O3/c1-11(19-14(4)22)15-5-7-16(8-6-15)21-13(3)17(12(2)20-21)9-10-18(23)24/h5-8,11H,9-10H2,1-4H3,(H,19,22)(H,23,24)
• InChIKey: YQAFLJOLKSMDEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-(1-acetamidoethyl)phenyl]-3,5-dimethyl-1H-pyrazol-4-yl}propanoic acid
• IUPAC传统名: 3-{1-[4-(1-acetamidoethyl)phenyl]-3,5-dimethylpyrazol-4-yl}propanoic acid
• 别名: 3-(1-{4-[1-(acetylamino)ethyl]phenyl}-3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid

理论计算性质

JChem

• LogD (pH = 5.5): 0.66671735
• LogD (pH = 7.4): -1.0817785
• Log P: 1.6357323
• 摩尔折射率: 92.4055 cm^3
• 极化性: 35.53515 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 4.3943396
• 质子受体: 4
• 质子供体: 2

Provided by Chembridge

• Log P: 1.53
• LOG S: -2.91
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2