2-(1H-imidazol-2-yl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}benzamide

• ChemBase编号: 616416
• 分子式: C16H17N5OS2
• 平均质量: 359.46908
• 单一同位素质量: 359.08745219
• SMILES: s1c(nnc1C)SCCCNC(=O)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C16H17N5OS2/c1-11-20-21-16(24-11)23-10-4-7-19-15(22)13-6-3-2-5-12(13)14-17-8-9-18-14/h2-3,5-6,8-9H,4,7,10H2,1H3,(H,17,18)(H,19,22)
• InChIKey: CLFPZNNZLZQIRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-2-yl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}benzamide
• IUPAC传统名: 2-(1H-imidazol-2-yl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}benzamide
• 别名: 2-(1H-imidazol-2-yl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.355721
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3561015
• LogD (pH = 7.4): 1.9033555
• Log P: 1.922343
• 摩尔折射率: 109.0972 cm^3
• 极化性: 37.132053 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.25
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7