N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-(3-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide

• ChemBase编号: 544048
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCCc1nc2c(s1)CCC2)c1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)c1ccccc1)C)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C19H21N5O2S/c1-13-22-23(19(26)24(13)14-6-3-2-4-7-14)12-17(25)20-11-10-18-21-15-8-5-9-16(15)27-18/h2-4,6-7H,5,8-12H2,1H3,(H,20,25)
• InChIKey: PWINCTGPZGPUGW-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)-2-(3-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetamide
• 别名: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-2-(3-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.91361
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.146859
• LogD (pH = 7.4): 2.147645
• Log P: 2.147655
• 摩尔折射率: 101.783 cm^3
• 极化性: 38.805252 Å^3
• 极化表面积: 77.9 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: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.78
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 6