N-(2,3-dimethylphenyl)-2-[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]acetamide

• ChemBase编号: 580939
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(c(nc(n1)C(C)C)CC(=O)Nc1c(c(ccc1)C)C)c1ncccc1
• Canonical SMILES: O=C(Nc1cccc(c1C)C)Cc1nc(nn1c1ccccn1)C(C)C
• InChI: InChI=1S/C20H23N5O/c1-13(2)20-23-18(25(24-20)17-10-5-6-11-21-17)12-19(26)22-16-9-7-8-14(3)15(16)4/h5-11,13H,12H2,1-4H3,(H,22,26)
• InChIKey: AASBWORJOMDDKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.00418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.945164
• LogD (pH = 7.4): 4.945203
• Log P: 4.945204
• 摩尔折射率: 104.7207 cm^3
• 极化性: 38.40164 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 2.36
• LOG S: -3.76
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5