N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 658943
• 分子式: C8H11N7O
• 平均质量: 221.21924
• 单一同位素质量: 221.10250801
• SMILES: n1nc(cn1CCNC(=O)c1[nH]nnc1)C
• Canonical SMILES: Cc1nnn(c1)CCNC(=O)c1cnn[nH]1
• InChI: InChI=1S/C8H11N7O/c1-6-5-15(14-11-6)3-2-9-8(16)7-4-10-13-12-7/h4-5H,2-3H2,1H3,(H,9,16)(H,10,12,13)
• InChIKey: JAPRLVWTKACYSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-[2-(4-methyl-1,2,3-triazol-1-yl)ethyl]-3H-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• 极化性: 20.231472 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 6.1608696
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2125154
• LogD (pH = 7.4): -2.2390177
• Log P: -1.1290532
• 摩尔折射率: 67.8959 cm^3

Provided by Chembridge

• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: -0.96
• LOG S: -1.3