N-{[4-benzyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(1-methyl-1H-pyrrol-3-yl)acetamide

• ChemBase编号: 379316
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: n1(c(nnc1CNC(=O)Cc1cn(cc1)C)SC)Cc1ccccc1
• Canonical SMILES: CSc1nnc(n1Cc1ccccc1)CNC(=O)Cc1ccn(c1)C
• InChI: InChI=1S/C18H21N5OS/c1-22-9-8-15(12-22)10-17(24)19-11-16-20-21-18(25-2)23(16)13-14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3,(H,19,24)
• InChIKey: WETYOYLBJAFJFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-benzyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(1-methyl-1H-pyrrol-3-yl)acetamide
• IUPAC传统名: N-{[4-benzyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-2-(1-methylpyrrol-3-yl)acetamide
• 别名: N-{[4-benzyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-2-(1-methyl-1H-pyrrol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.321706
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.310594
• LogD (pH = 7.4): 2.310621
• Log P: 2.310622
• 摩尔折射率: 102.5921 cm^3
• 极化性: 38.322533 Å^3
• 极化表面积: 64.74 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: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -4.34
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6