N-methyl-2-(5-oxo-1-phenyl-3-propyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)-N-(thian-4-yl)acetamide

• ChemBase编号: 710926
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1(c(=O)n(nc1CCC)c1ccccc1)CC(=O)N(C1CCSCC1)C
• Canonical SMILES: CCCc1nn(c(=O)n1CC(=O)N(C1CCSCC1)C)c1ccccc1
• InChI: InChI=1S/C19H26N4O2S/c1-3-7-17-20-23(16-8-5-4-6-9-16)19(25)22(17)14-18(24)21(2)15-10-12-26-13-11-15/h4-6,8-9,15H,3,7,10-14H2,1-2H3
• InChIKey: QYOSPCURVARLAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(5-oxo-1-phenyl-3-propyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)-N-(thian-4-yl)acetamide
• IUPAC传统名: N-methyl-2-(5-oxo-1-phenyl-3-propyl-1,2,4-triazol-4-yl)-N-(thian-4-yl)acetamide
• 别名: N-methyl-2-(5-oxo-1-phenyl-3-propyl-1,5-dihydro-4H-1,2,4-triazol-4-yl)-N-(tetrahydro-2H-thiopyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.188267
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6616096
• LogD (pH = 7.4): 2.6616096
• Log P: 2.6616096
• 摩尔折射率: 104.1178 cm^3
• 极化性: 40.138706 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.42
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 6