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

• ChemBase编号: 665018
• 分子式: C10H13N5OS2
• 平均质量: 283.37312
• 单一同位素质量: 283.05615206
• SMILES: s1c(nnc1C)SCCCNC(=O)c1ncc[nH]1
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1ncc[nH]1
• InChI: InChI=1S/C10H13N5OS2/c1-7-14-15-10(18-7)17-6-2-3-13-9(16)8-11-4-5-12-8/h4-5H,2-3,6H2,1H3,(H,11,12)(H,13,16)
• InChIKey: NWCDEKGOEVWTIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.868526
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.27268508
• LogD (pH = 7.4): 0.27366686
• Log P: 0.27511764
• 摩尔折射率: 73.4728 cm^3
• 极化性: 26.96864 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.58
• LOG S: -1.75
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6