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

• ChemBase编号: 664660
• 分子式: C19H19ClN4OS
• 平均质量: 386.89836
• 单一同位素质量: 386.09680993
• SMILES: n1(c(nnc1CNC(=O)C)SCc1c(Cl)cccc1)Cc1ccccc1
• Canonical SMILES: CC(=O)NCc1nnc(n1Cc1ccccc1)SCc1ccccc1Cl
• InChI: InChI=1S/C19H19ClN4OS/c1-14(25)21-11-18-22-23-19(24(18)12-15-7-3-2-4-8-15)26-13-16-9-5-6-10-17(16)20/h2-10H,11-13H2,1H3,(H,21,25)
• InChIKey: MQWWQOQNFDYAMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-benzyl-5-{[(2-chlorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]acetamide
• IUPAC传统名: N-[(4-benzyl-5-{[(2-chlorophenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl)methyl]acetamide
• 别名: N-({4-benzyl-5-[(2-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.788801
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3974361
• LogD (pH = 7.4): 3.39746
• Log P: 3.397462
• 摩尔折射率: 107.6813 cm^3
• 极化性: 40.72527 Å^3
• 极化表面积: 59.81 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: 1.97
• LOG S: -4.47
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7