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

• ChemBase编号: 739525
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: n1(c(nnc1CNC(=O)Cc1cn(cc1)C)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CNC(=O)Cc1ccn(c1)C
• InChI: InChI=1S/C18H21N5O2S/c1-22-9-8-13(12-22)10-17(24)19-11-16-20-21-18(26-3)23(16)14-4-6-15(25-2)7-5-14/h4-9,12H,10-11H2,1-3H3,(H,19,24)
• InChIKey: KUHZSQQSZUJTEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(1-methyl-1H-pyrrol-3-yl)acetamide
• IUPAC传统名: N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-2-(1-methylpyrrol-3-yl)acetamide
• 别名: N-{[4-(4-methoxyphenyl)-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: 13.163731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0864208
• LogD (pH = 7.4): 2.086435
• Log P: 2.086436
• 摩尔折射率: 114.5396 cm^3
• 极化性: 39.754223 Å^3
• 极化表面积: 73.97 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: 6
• 质子供体: 1
• Log P: 0.38
• LOG S: -5.0
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5