5-chloro-N-[(4-methyl-1H-imidazol-2-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 621422
• 分子式: C10H10ClN3OS
• 平均质量: 255.7239
• 单一同位素质量: 255.02331064
• SMILES: c1(sc(cc1)Cl)C(=O)NCc1nc(c[nH]1)C
• Canonical SMILES: Cc1c[nH]c(n1)CNC(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C10H10ClN3OS/c1-6-4-12-9(14-6)5-13-10(15)7-2-3-8(11)16-7/h2-4H,5H2,1H3,(H,12,14)(H,13,15)
• InChIKey: IOBAMNCAOHRQPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[(4-methyl-1H-imidazol-2-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: 5-chloro-N-[(4-methyl-1H-imidazol-2-yl)methyl]thiophene-2-carboxamide
• 别名: 5-chloro-N-[(4-methyl-1H-imidazol-2-yl)methyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.419067
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.908793
• LogD (pH = 7.4): 1.5215722
• Log P: 1.541024
• 摩尔折射率: 62.3736 cm^3
• 极化性: 23.877079 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.61
• LOG S: -2.44
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3