N-[(1S)-3-(methylsulfanyl)-1-[1-phenyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]propyl]acetamide

• ChemBase编号: 369064
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(nc(nn1c1ccccc1)c1ccncc1)[C@@H](NC(=O)C)CCSC
• Canonical SMILES: CSCC[C@@H](c1nc(nn1c1ccccc1)c1ccncc1)NC(=O)C
• InChI: InChI=1S/C19H21N5OS/c1-14(25)21-17(10-13-26-2)19-22-18(15-8-11-20-12-9-15)23-24(19)16-6-4-3-5-7-16/h3-9,11-12,17H,10,13H2,1-2H3,(H,21,25)/t17-/m0/s1
• InChIKey: TWYYNUVMRVANFX-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-3-(methylsulfanyl)-1-[1-phenyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]propyl]acetamide
• IUPAC传统名: N-[(1S)-3-(methylsulfanyl)-1-[2-phenyl-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]propyl]acetamide
• 别名: N-[(1S)-3-(methylthio)-1-(1-phenyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.083137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7605338
• LogD (pH = 7.4): 2.7616017
• Log P: 2.7616162
• 摩尔折射率: 115.6748 cm^3
• 极化性: 41.223766 Å^3
• 极化表面积: 72.7 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: 2.85
• LOG S: -4.31
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7