5-methyl-1-{4-[(prop-2-en-1-yl)carbamoyl]phenyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 521546
• 分子式: C15H15N3O3
• 平均质量: 285.2979
• 单一同位素质量: 285.11134136
• SMILES: n1c(cc(n1c1ccc(C(=O)NCC=C)cc1)C)C(=O)O
• Canonical SMILES: C=CCNC(=O)c1ccc(cc1)n1nc(cc1C)C(=O)O
• InChI: InChI=1S/C15H15N3O3/c1-3-8-16-14(19)11-4-6-12(7-5-11)18-10(2)9-13(17-18)15(20)21/h3-7,9H,1,8H2,2H3,(H,16,19)(H,20,21)
• InChIKey: XLRFEACBJUDICW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-{4-[(prop-2-en-1-yl)carbamoyl]phenyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 5-methyl-1-{4-[(prop-2-en-1-yl)carbamoyl]phenyl}pyrazole-3-carboxylic acid
• 别名: 1-{4-[(allylamino)carbonyl]phenyl}-5-methyl-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1682563
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.20068698
• LogD (pH = 7.4): -1.3434572
• Log P: 2.107625
• 摩尔折射率: 79.5914 cm^3
• 极化性: 29.633547 Å^3
• 极化表面积: 84.22 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: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.58
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5