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

• ChemBase编号: 745598
• 分子式: C14H16N8O
• 平均质量: 312.32984
• 单一同位素质量: 312.14470717
• SMILES: c1(nnn(c1)CCN)C(=O)NCc1nc(n[nH]1)c1ccccc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C14H16N8O/c15-6-7-22-9-11(18-21-22)14(23)16-8-12-17-13(20-19-12)10-4-2-1-3-5-10/h1-5,9H,6-8,15H2,(H,16,23)(H,17,19,20)
• InChIKey: FTAJUWWOHVFTLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.039266
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.8019009
• LogD (pH = 7.4): -1.7096311
• Log P: -1.0759422
• 摩尔折射率: 107.0835 cm^3
• 极化性: 31.89439 Å^3
• 极化表面积: 127.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.68
• LOG S: -2.21
• 极化表面积: 127.4 Å^2
• 可自由旋转的化学键: 6