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

• ChemBase编号: 706026
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: n1(nc(c(c1C)NC(=O)C(=O)Nc1c(CC)cccc1)C)CC(=O)O
• Canonical SMILES: CCc1ccccc1NC(=O)C(=O)Nc1c(C)nn(c1C)CC(=O)O
• InChI: InChI=1S/C17H20N4O4/c1-4-12-7-5-6-8-13(12)18-16(24)17(25)19-15-10(2)20-21(11(15)3)9-14(22)23/h5-8H,4,9H2,1-3H3,(H,18,24)(H,19,25)(H,22,23)
• InChIKey: JVRNQHGFHHNZAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(2-ethylphenyl)carbamoyl]formamido}-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid
• IUPAC传统名: (4-{[(2-ethylphenyl)carbamoyl]formamido}-3,5-dimethylpyrazol-1-yl)acetic acid
• 别名: (4-{[[(2-ethylphenyl)amino](oxo)acetyl]amino}-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.4937844
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.32776123
• LogD (pH = 7.4): -1.614513
• Log P: 1.456663
• 摩尔折射率: 105.3646 cm^3
• 极化性: 34.209633 Å^3
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.76
• LOG S: -2.36
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 6