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

• ChemBase编号: 327242
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1(c(nc(n1)C1CC1)CC(=O)Nc1c(c(ccc1)C)C)c1c(cncc1)C
• Canonical SMILES: O=C(Nc1cccc(c1C)C)Cc1nc(nn1c1ccncc1C)C1CC1
• InChI: InChI=1S/C21H23N5O/c1-13-5-4-6-17(15(13)3)23-20(27)11-19-24-21(16-7-8-16)25-26(19)18-9-10-22-12-14(18)2/h4-6,9-10,12,16H,7-8,11H2,1-3H3,(H,23,27)
• InChIKey: JDUYCGWZUSFUKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0042305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.355964
• LogD (pH = 7.4): 3.9113383
• Log P: 4.3482013
• 摩尔折射率: 107.6462 cm^3
• 极化性: 40.104557 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: 2.37
• LOG S: -3.86
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5