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

• ChemBase编号: 337767
• 分子式: C16H12N6OS2
• 平均质量: 368.43608
• 单一同位素质量: 368.05140103
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCc1nc(n[nH]1)c1ccncc1
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C16H12N6OS2/c23-15(11-9-25-16(19-11)12-2-1-7-24-12)18-8-13-20-14(22-21-13)10-3-5-17-6-4-10/h1-7,9H,8H2,(H,18,23)(H,20,21,22)
• InChIKey: JOHQMWOYQOIQIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.47

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 7.7634873
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3234274
• LogD (pH = 7.4): 2.1758761
• Log P: 2.3268902
• 摩尔折射率: 116.9163 cm^3
• 极化性: 36.681946 Å^3
• 极化表面积: 96.45 Å^2