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

• ChemBase编号: 370391
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: n1(ncnc1)c1c(CNC(=O)Cc2cn(cc2)C)cccc1
• Canonical SMILES: O=C(Cc1ccn(c1)C)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C16H17N5O/c1-20-7-6-13(10-20)8-16(22)18-9-14-4-2-3-5-15(14)21-12-17-11-19-21/h2-7,10-12H,8-9H2,1H3,(H,18,22)
• InChIKey: GHKPGIHHQWAEAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.301403
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4549625
• LogD (pH = 7.4): 1.4550585
• Log P: 1.4550598
• 摩尔折射率: 85.8884 cm^3
• 极化性: 32.309845 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.45
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5