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

• ChemBase编号: 442068
• 分子式: C17H14N6OS2
• 平均质量: 382.46266
• 单一同位素质量: 382.0670511
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCCc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C17H14N6OS2/c24-16(12-10-26-17(20-12)13-4-2-8-25-13)19-7-5-14-21-15(23-22-14)11-3-1-6-18-9-11/h1-4,6,8-10H,5,7H2,(H,19,24)(H,21,22,23)
• InChIKey: LUZMJNHJNUOQHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9853463
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5094812
• LogD (pH = 7.4): 2.420436
• Log P: 2.5176706
• 摩尔折射率: 121.6157 cm^3
• 极化性: 38.51863 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.87
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6