3-{3,5-dimethyl-1-[5-(methylcarbamoyl)furan-2-yl]-1H-pyrazol-4-yl}propanoic acid

• ChemBase编号: 826528
• 分子式: C14H17N3O4
• 平均质量: 291.30248
• 单一同位素质量: 291.12190604
• SMILES: n1(nc(c(c1C)CCC(=O)O)C)c1oc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)n1nc(c(c1C)CCC(=O)O)C
• InChI: InChI=1S/C14H17N3O4/c1-8-10(4-7-13(18)19)9(2)17(16-8)12-6-5-11(21-12)14(20)15-3/h5-6H,4,7H2,1-3H3,(H,15,20)(H,18,19)
• InChIKey: PZZWDUSTAMPCBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3,5-dimethyl-1-[5-(methylcarbamoyl)furan-2-yl]-1H-pyrazol-4-yl}propanoic acid
• IUPAC传统名: 3-{3,5-dimethyl-1-[5-(methylcarbamoyl)furan-2-yl]pyrazol-4-yl}propanoic acid
• 别名: 3-(3,5-dimethyl-1-{5-[(methylamino)carbonyl]-2-furyl}-1H-pyrazol-4-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 4.382631
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.46729118
• LogD (pH = 7.4): -2.217233
• Log P: 0.5187246
• 摩尔折射率: 75.6888 cm^3
• 极化性: 27.968157 Å^3
• 极化表面积: 97.36 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: 5
• 质子供体: 2
• Log P: 0.56
• LOG S: -1.8
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 5