1-[(2-chlorophenyl)methyl]-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 570496
• 分子式: C17H15ClN6OS
• 平均质量: 386.8586
• 单一同位素质量: 386.07165781
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCCc1nc2n(c1)ccs2
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C17H15ClN6OS/c18-14-4-2-1-3-12(14)9-24-11-15(21-22-24)16(25)19-6-5-13-10-23-7-8-26-17(23)20-13/h1-4,7-8,10-11H,5-6,9H2,(H,19,25)
• InChIKey: UPNDDWLFDPAYAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7178135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.652383
• LogD (pH = 7.4): 2.6716077
• Log P: 2.6718771
• 摩尔折射率: 122.5831 cm^3
• 极化性: 37.338566 Å^3
• 极化表面积: 77.11 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: 6
• 质子供体: 1
• Log P: 2.12
• LOG S: -5.58
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 6