N-methyl-2-[5-oxo-4-(2-phenylethyl)-3-(thiophen-3-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide

• ChemBase编号: 746850
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: n1(c(=O)n(nc1Cc1cscc1)CC(=O)NC)CCc1ccccc1
• Canonical SMILES: CNC(=O)Cn1nc(n(c1=O)CCc1ccccc1)Cc1ccsc1
• InChI: InChI=1S/C18H20N4O2S/c1-19-17(23)12-22-18(24)21(9-7-14-5-3-2-4-6-14)16(20-22)11-15-8-10-25-13-15/h2-6,8,10,13H,7,9,11-12H2,1H3,(H,19,23)
• InChIKey: VARCLBHBEJHSJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[5-oxo-4-(2-phenylethyl)-3-(thiophen-3-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide
• IUPAC传统名: N-methyl-2-[5-oxo-4-(2-phenylethyl)-3-(thiophen-3-ylmethyl)-1,2,4-triazol-1-yl]acetamide
• 别名: N-methyl-2-[5-oxo-4-(2-phenylethyl)-3-(3-thienylmethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.189254
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4101267
• LogD (pH = 7.4): 2.4101264
• Log P: 2.4101267
• 摩尔折射率: 96.9578 cm^3
• 极化性: 36.877438 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.23
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 7