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

• ChemBase编号: 842177
• 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)N(C(c1nccs1)C)C)Cc1ccccc1
• Canonical SMILES: O=C(N(C(c1nccs1)C)C)Cn1nc(n(c1=O)Cc1ccccc1)C
• InChI: InChI=1S/C18H21N5O2S/c1-13(17-19-9-10-26-17)21(3)16(24)12-23-18(25)22(14(2)20-23)11-15-7-5-4-6-8-15/h4-10,13H,11-12H2,1-3H3
• InChIKey: IQCSVVQOUIYSBB-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-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
• 别名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.510559
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.755389
• LogD (pH = 7.4): 1.7555542
• Log P: 1.7555562
• 摩尔折射率: 98.9137 cm^3
• 极化性: 37.862488 Å^3
• 极化表面积: 69.11 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: 4
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.43
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 6