1-[2-(3,3-dimethylbutanamido)ethyl]-N-(3-methoxyphenyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 672177
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(nnn(c1)CCNC(=O)CC(C)(C)C)C(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)c1nnn(c1)CCNC(=O)CC(C)(C)C
• InChI: InChI=1S/C18H25N5O3/c1-18(2,3)11-16(24)19-8-9-23-12-15(21-22-23)17(25)20-13-6-5-7-14(10-13)26-4/h5-7,10,12H,8-9,11H2,1-4H3,(H,19,24)(H,20,25)
• InChIKey: MAZFDHJCDFUFAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,3-dimethylbutanamido)ethyl]-N-(3-methoxyphenyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[2-(3,3-dimethylbutanamido)ethyl]-N-(3-methoxyphenyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[(3,3-dimethylbutanoyl)amino]ethyl}-N-(3-methoxyphenyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.430561
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0943267
• LogD (pH = 7.4): 2.094289
• Log P: 2.0943274
• 摩尔折射率: 110.5883 cm^3
• 极化性: 37.371326 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.4
• LOG S: -4.35
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7