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

• ChemBase编号: 586511
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(C(NC(=O)c2cc(NC(=O)CCC)ccc2)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)C(=O)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C18H22N4O4/c1-4-6-14(23)19-13-8-5-7-12(9-13)17(24)20-16(18(25)26)15-10(2)21-22-11(15)3/h5,7-9,16H,4,6H2,1-3H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)
• InChIKey: ZIEVABRSWFXUJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8649201
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.83002555
• LogD (pH = 7.4): -1.9710143
• Log P: 0.80156136
• 摩尔折射率: 97.9951 cm^3
• 极化性: 35.910282 Å^3
• 极化表面积: 124.18 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: 5
• 质子供体: 4
• Log P: 1.17
• LOG S: -2.81
• 极化表面积: 124.18 Å^2
• 可自由旋转的化学键: 7