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

• ChemBase编号: 539245
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c1(nnn(c1)CCN)C(=O)N(CCc1nc2c([nH]1)ccc(c2)C)CC
• Canonical SMILES: NCCn1nnc(c1)C(=O)N(CCc1nc2c([nH]1)ccc(c2)C)CC
• InChI: InChI=1S/C17H23N7O/c1-3-23(17(25)15-11-24(9-7-18)22-21-15)8-6-16-19-13-5-4-12(2)10-14(13)20-16/h4-5,10-11H,3,6-9,18H2,1-2H3,(H,19,20)
• InChIKey: LJQRZEPNTWTIFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.077481
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3417747
• LogD (pH = 7.4): -1.0841881
• Log P: 1.0982288
• 摩尔折射率: 107.1073 cm^3
• 极化性: 37.268074 Å^3
• 极化表面积: 105.72 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: 2
• Log P: 0.19
• LOG S: -3.17
• 极化表面积: 105.72 Å^2
• 可自由旋转的化学键: 7