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

• ChemBase编号: 593897
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1(ncnc1)c1c(CNC(=O)C(n2cccc2)(C)C)cccc1
• Canonical SMILES: O=C(C(n1cccc1)(C)C)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C17H19N5O/c1-17(2,21-9-5-6-10-21)16(23)19-11-14-7-3-4-8-15(14)22-13-18-12-20-22/h3-10,12-13H,11H2,1-2H3,(H,19,23)
• InChIKey: JSPUFJGXRUAHQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.302771
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2967277
• LogD (pH = 7.4): 2.2968235
• Log P: 2.296825
• 摩尔折射率: 89.8726 cm^3
• 极化性: 34.234657 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: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.77
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5