N-[1-(4-methylpyridin-2-yl)propyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 375772
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)NC(c1nccc(c1)C)CC
• Canonical SMILES: CCC(c1nccc(c1)C)NC(=O)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C18H19N5O/c1-3-15(16-10-12(2)8-9-19-16)22-18(24)14-7-5-4-6-13(14)17-20-11-21-23-17/h4-11,15H,3H2,1-2H3,(H,22,24)(H,20,21,23)
• InChIKey: JLBVBNUHCBKFCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methylpyridin-2-yl)propyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-[1-(4-methylpyridin-2-yl)propyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-[1-(4-methylpyridin-2-yl)propyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.82828
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0671635
• LogD (pH = 7.4): 3.1283197
• Log P: 3.1450012
• 摩尔折射率: 104.2983 cm^3
• 极化性: 35.344467 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 1.73
• LOG S: -1.72
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5