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

• ChemBase编号: 664270
• 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)NCc1cc(c2nnn[nH]2)ccc1
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C16H12N6OS2/c23-15(12-9-25-16(18-12)13-5-2-6-24-13)17-8-10-3-1-4-11(7-10)14-19-21-22-20-14/h1-7,9H,8H2,(H,17,23)(H,19,20,21,22)
• InChIKey: LZHFLZFYYWIKEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.291821
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8094146
• LogD (pH = 7.4): 1.3007053
• Log P: 2.8991568
• 摩尔折射率: 118.8358 cm^3
• 极化性: 36.708397 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.43
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5