5-(1-{4-[(methylcarbamoyl)methyl]phenyl}-1H-imidazol-2-yl)thiophene-2-carboxylic acid

• ChemBase编号: 617806
• 分子式: C17H15N3O3S
• 平均质量: 341.3843
• 单一同位素质量: 341.08341236
• SMILES: c1(n(c2ccc(CC(=O)NC)cc2)ccn1)c1sc(cc1)C(=O)O
• Canonical SMILES: CNC(=O)Cc1ccc(cc1)n1ccnc1c1ccc(s1)C(=O)O
• InChI: InChI=1S/C17H15N3O3S/c1-18-15(21)10-11-2-4-12(5-3-11)20-9-8-19-16(20)13-6-7-14(24-13)17(22)23/h2-9H,10H2,1H3,(H,18,21)(H,22,23)
• InChIKey: RGOFQAHQIRLLNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{4-[(methylcarbamoyl)methyl]phenyl}-1H-imidazol-2-yl)thiophene-2-carboxylic acid
• IUPAC传统名: 5-(1-{4-[(methylcarbamoyl)methyl]phenyl}imidazol-2-yl)thiophene-2-carboxylic acid
• 别名: 5-(1-{4-[2-(methylamino)-2-oxoethyl]phenyl}-1H-imidazol-2-yl)thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1822755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7171569
• LogD (pH = 7.4): -0.77138126
• Log P: 1.1703851
• 摩尔折射率: 111.0647 cm^3
• 极化性: 35.437572 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: 2.3
• LOG S: -3.65
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5