2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide

• ChemBase编号: 749594
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCCc1c(ncs1)C)Cc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)Cc1ccccc1)C)NCCc1scnc1C
• InChI: InChI=1S/C18H21N5O2S/c1-13-16(26-12-20-13)8-9-19-17(24)11-23-18(25)22(14(2)21-23)10-15-6-4-3-5-7-15/h3-7,12H,8-11H2,1-2H3,(H,19,24)
• InChIKey: VLHUNSJCBUKSLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide
• 别名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.95085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4420924
• LogD (pH = 7.4): 1.4424162
• Log P: 1.4424202
• 摩尔折射率: 99.4371 cm^3
• 极化性: 37.78045 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.78
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 7