N-(3-phenylprop-2-yn-1-yl)-N-propyl-2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]acetamide

• ChemBase编号: 758001
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n1c(n[nH]c1CC(=O)N(CC#Cc1ccccc1)CCC)c1ccncc1
• Canonical SMILES: CCCN(C(=O)Cc1[nH]nc(n1)c1ccncc1)CC#Cc1ccccc1
• InChI: InChI=1S/C21H21N5O/c1-2-14-26(15-6-9-17-7-4-3-5-8-17)20(27)16-19-23-21(25-24-19)18-10-12-22-13-11-18/h3-5,7-8,10-13H,2,14-16H2,1H3,(H,23,24,25)
• InChIKey: YIJWSUPHUXWIPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-phenylprop-2-yn-1-yl)-N-propyl-2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]acetamide
• IUPAC传统名: N-(3-phenylprop-2-yn-1-yl)-N-propyl-2-[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]acetamide
• 别名: N-(3-phenylprop-2-yn-1-yl)-N-propyl-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 8.090724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4366884
• LogD (pH = 7.4): 3.3608499
• Log P: 3.4389496
• 摩尔折射率: 114.0912 cm^3
• 极化性: 40.06333 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.57
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8