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

• ChemBase编号: 560144
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: n1c(n[nH]c1CC(=O)N(CC(C)C)CC#Cc1ccccc1)c1cnccc1
• Canonical SMILES: CC(CN(C(=O)Cc1[nH]nc(n1)c1cccnc1)CC#Cc1ccccc1)C
• InChI: InChI=1S/C22H23N5O/c1-17(2)16-27(13-7-10-18-8-4-3-5-9-18)21(28)14-20-24-22(26-25-20)19-11-6-12-23-15-19/h3-6,8-9,11-12,15,17H,13-14,16H2,1-2H3,(H,24,25,26)
• InChIKey: NMPFPARUXSUCTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.591029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.809639
• LogD (pH = 7.4): 3.6116014
• Log P: 3.8198502
• 摩尔折射率: 118.5628 cm^3
• 极化性: 41.90879 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: 2.45
• LOG S: -4.01
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8