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

• ChemBase编号: 494418
• 分子式: C14H22N8O
• 平均质量: 318.37748
• 单一同位素质量: 318.19165736
• SMILES: c1(nnn(c1)CCN)C(=O)NCc1n(cnn1)C1CCCCC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C14H22N8O/c15-6-7-21-9-12(18-20-21)14(23)16-8-13-19-17-10-22(13)11-4-2-1-3-5-11/h9-11H,1-8,15H2,(H,16,23)
• InChIKey: YSOWRKVFNZLMMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: -0.95
• LOG S: -2.02
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6

JChem

• LogD (pH = 5.5): -3.5749784
• LogD (pH = 7.4): -2.7465875
• Log P: -0.6865349
• 摩尔折射率: 97.8928 cm^3
• 极化性: 31.916723 Å^3
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.556146
• 质子受体: 6
• 质子供体: 2