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

• ChemBase编号: 830902
• 分子式: C9H13N7O
• 平均质量: 235.24582
• 单一同位素质量: 235.11815807
• SMILES: n1c(n(nc1C)CCNC(=O)c1[nH]nnc1)C
• Canonical SMILES: Cc1nn(c(n1)C)CCNC(=O)c1cnn[nH]1
• InChI: InChI=1S/C9H13N7O/c1-6-12-7(2)16(14-6)4-3-10-9(17)8-5-11-15-13-8/h5H,3-4H2,1-2H3,(H,10,17)(H,11,13,15)
• InChIKey: IOPOLMMFCAUKQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.1610737
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2034796
• LogD (pH = 7.4): -2.2104247
• Log P: -1.1194451
• 摩尔折射率: 73.1866 cm^3
• 极化性: 21.967457 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.39
• LOG S: -1.04
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 4