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

• ChemBase编号: 378423
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: n1c(sc2c1CCC2)CCNC(=O)c1ccc(n2cnnc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C17H17N5OS/c23-17(12-4-6-13(7-5-12)22-10-19-20-11-22)18-9-8-16-21-14-2-1-3-15(14)24-16/h4-7,10-11H,1-3,8-9H2,(H,18,23)
• InChIKey: IFPIMZABEWQUEE-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)-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.436966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5568289
• LogD (pH = 7.4): 1.5577493
• Log P: 1.5577611
• 摩尔折射率: 104.4406 cm^3
• 极化性: 35.066036 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: 1.0
• LOG S: -2.53
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5