N-(3-{[3-methyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methoxy}phenyl)propanamide

• ChemBase编号: 817922
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1(c(nc(n1)C)COc1cc(NC(=O)CC)ccc1)c1ncccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCc1nc(nn1c1ccccn1)C
• InChI: InChI=1S/C18H19N5O2/c1-3-18(24)21-14-7-6-8-15(11-14)25-12-17-20-13(2)22-23(17)16-9-4-5-10-19-16/h4-11H,3,12H2,1-2H3,(H,21,24)
• InChIKey: BLXHUZUIMJIOIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.792677
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9045327
• LogD (pH = 7.4): 2.9045646
• Log P: 2.904565
• 摩尔折射率: 96.2675 cm^3
• 极化性: 35.557255 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.34
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6