N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 861395
• 分子式: C13H13N5OS3
• 平均质量: 351.47022
• 单一同位素质量: 351.02822306
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCCSc1nc(n[nH]1)C
• Canonical SMILES: Cc1n[nH]c(n1)SCCNC(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C13H13N5OS3/c1-8-15-13(18-17-8)21-6-4-14-11(19)9-7-22-12(16-9)10-3-2-5-20-10/h2-3,5,7H,4,6H2,1H3,(H,14,19)(H,15,17,18)
• InChIKey: ZFFULBWERUWGOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}-2-(2-thienyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.3575735
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7039535
• LogD (pH = 7.4): 2.6604722
• Log P: 2.7045534
• 摩尔折射率: 100.8713 cm^3
• 极化性: 34.02377 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: 2.13
• LOG S: -3.57
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6