N-(2-{4-[3-methyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]phenoxy}ethyl)acetamide

• ChemBase编号: 437898
• 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)c1ccc(cc1)OCCNC(=O)C)c1ncccc1
• Canonical SMILES: CC(=O)NCCOc1ccc(cc1)c1nc(nn1c1ccccn1)C
• InChI: InChI=1S/C18H19N5O2/c1-13-21-18(23(22-13)17-5-3-4-10-20-17)15-6-8-16(9-7-15)25-12-11-19-14(2)24/h3-10H,11-12H2,1-2H3,(H,19,24)
• InChIKey: AFYLCJSQOWCKAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.211902
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1628754
• LogD (pH = 7.4): 2.1629553
• Log P: 2.1629562
• 摩尔折射率: 105.3332 cm^3
• 极化性: 36.234726 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: 1.43
• LOG S: -2.88
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6