1-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-imidazole-2-carboxamide

• ChemBase编号: 702684
• 分子式: C11H15N5OS
• 平均质量: 265.3347
• 单一同位素质量: 265.09973113
• SMILES: c1(n(ccn1)C)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: Cn1ccnc1SCCNC(=O)c1nccn1C
• InChI: InChI=1S/C11H15N5OS/c1-15-6-3-12-9(15)10(17)13-5-8-18-11-14-4-7-16(11)2/h3-4,6-7H,5,8H2,1-2H3,(H,13,17)
• InChIKey: JMRFDMSADJBVLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-imidazole-2-carboxamide
• IUPAC传统名: 1-methyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}imidazole-2-carboxamide
• 别名: 1-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.632427
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31064814
• LogD (pH = 7.4): 0.48711252
• Log P: 0.49002174
• 摩尔折射率: 71.7377 cm^3
• 极化性: 26.708385 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 0.65
• LOG S: -1.69
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5