N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 547397
• 分子式: C15H14N6OS
• 平均质量: 326.37626
• 单一同位素质量: 326.0949801
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCc1nc2n(c1)CCS2
• InChI: InChI=1S/C15H14N6OS/c22-14(16-8-11-9-20-6-7-23-15(20)17-11)13-10-21(19-18-13)12-4-2-1-3-5-12/h1-5,9-10H,6-8H2,(H,16,22)
• InChIKey: SNXLOYUTWDFWRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.461167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8887258
• LogD (pH = 7.4): 1.9301726
• Log P: 1.930763
• 摩尔折射率: 88.7881 cm^3
• 极化性: 33.572662 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.1
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4