N-{1-[1-phenyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]propan-2-yl}acetamide

• ChemBase编号: 516224
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(nc(nn1c1ccccc1)c1ccncc1)CC(NC(=O)C)C
• Canonical SMILES: CC(Cc1nc(nn1c1ccccc1)c1ccncc1)NC(=O)C
• InChI: InChI=1S/C18H19N5O/c1-13(20-14(2)24)12-17-21-18(15-8-10-19-11-9-15)22-23(17)16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3,(H,20,24)
• InChIKey: JAFSRMCCJNIIPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-phenyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]propan-2-yl}acetamide
• IUPAC传统名: N-{1-[2-phenyl-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]propan-2-yl}acetamide
• 别名: N-[1-methyl-2-(1-phenyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.506458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2223353
• LogD (pH = 7.4): 2.2234223
• Log P: 2.223436
• 摩尔折射率: 103.2104 cm^3
• 极化性: 36.324764 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.38
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5