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

• ChemBase编号: 589823
• 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)c1cc(ccc1)C)CC(=O)N(C(c1scnc1)C)C
• Canonical SMILES: Cc1cccc(c1)n1nc(n(c1=O)CC(=O)N(C(c1cncs1)C)C)C
• InChI: InChI=1S/C18H21N5O2S/c1-12-6-5-7-15(8-12)23-18(25)22(14(3)20-23)10-17(24)21(4)13(2)16-9-19-11-26-16/h5-9,11,13H,10H2,1-4H3
• InChIKey: RBRAAGBPQMLNCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.136723
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1094804
• LogD (pH = 7.4): 2.109546
• Log P: 2.1095467
• 摩尔折射率: 99.5019 cm^3
• 极化性: 37.768524 Å^3
• 极化表面积: 69.11 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: 0
• Log P: 1.67
• LOG S: -3.33
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5