1-{4-[(prop-2-en-1-yl)carbamoyl]phenyl}-1H-imidazole-4-carboxylic acid

• ChemBase编号: 586116
• 分子式: C14H13N3O3
• 平均质量: 271.27132
• 单一同位素质量: 271.09569129
• SMILES: c1(ncn(c1)c1ccc(C(=O)NCC=C)cc1)C(=O)O
• Canonical SMILES: C=CCNC(=O)c1ccc(cc1)n1cnc(c1)C(=O)O
• InChI: InChI=1S/C14H13N3O3/c1-2-7-15-13(18)10-3-5-11(6-4-10)17-8-12(14(19)20)16-9-17/h2-6,8-9H,1,7H2,(H,15,18)(H,19,20)
• InChIKey: OUNNSNKNDXNZLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2232076
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.076477736
• LogD (pH = 7.4): -1.3531114
• Log P: 0.33242002
• 摩尔折射率: 84.0284 cm^3
• 极化性: 27.879791 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: 1.13
• LOG S: -2.14
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5