N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1-phenyl-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 419062
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)NCCc1nc2c(s1)CCC2
• Canonical SMILES: O=C(c1cnnn1c1ccccc1)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C17H17N5OS/c23-17(14-11-19-21-22(14)12-5-2-1-3-6-12)18-10-9-16-20-13-7-4-8-15(13)24-16/h1-3,5-6,11H,4,7-10H2,(H,18,23)
• InChIKey: AUNGNFBZSPZGTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1-phenyl-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-3-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.267099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3791957
• LogD (pH = 7.4): 2.3799815
• Log P: 2.379992
• 摩尔折射率: 92.8722 cm^3
• 极化性: 35.067905 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.72
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5