N-benzyl-1-[2-(2,2-dimethylpropanamido)ethyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 345586
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(nnn(c1)CCNC(=O)C(C)(C)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCNC(=O)C(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C18H25N5O2/c1-18(2,3)17(25)19-10-11-23-13-15(20-21-23)16(24)22(4)12-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3,(H,19,25)
• InChIKey: ULZIBOPFWWMLFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-[2-(2,2-dimethylpropanamido)ethyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-benzyl-1-[2-(2,2-dimethylpropanamido)ethyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: N-benzyl-1-{2-[(2,2-dimethylpropanoyl)amino]ethyl}-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.155043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.249945
• LogD (pH = 7.4): 2.2499452
• Log P: 2.2499452
• 摩尔折射率: 107.5268 cm^3
• 极化性: 36.490944 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.59
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7