N-[(4-acetamidophenyl)methyl]-2-{[1-(1H-1,2,4-triazol-5-yl)ethyl]amino}acetamide

• ChemBase编号: 793807
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: c1(ncn[nH]1)C(NCC(=O)NCc1ccc(NC(=O)C)cc1)C
• Canonical SMILES: CC(c1ncn[nH]1)NCC(=O)NCc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C15H20N6O2/c1-10(15-18-9-19-21-15)16-8-14(23)17-7-12-3-5-13(6-4-12)20-11(2)22/h3-6,9-10,16H,7-8H2,1-2H3,(H,17,23)(H,20,22)(H,18,19,21)
• InChIKey: FADXNAMRLZOFKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-acetamidophenyl)methyl]-2-{[1-(1H-1,2,4-triazol-5-yl)ethyl]amino}acetamide
• IUPAC传统名: N-[(4-acetamidophenyl)methyl]-2-{[1-(2H-1,2,4-triazol-3-yl)ethyl]amino}acetamide
• 别名: N-[4-(acetylamino)benzyl]-2-{[1-(1H-1,2,4-triazol-5-yl)ethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 8.237361
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.1882393
• LogD (pH = 7.4): -0.44079036
• Log P: -0.44983235
• 摩尔折射率: 88.2675 cm^3
• 极化性: 32.694256 Å^3
• 极化表面积: 111.8 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: 4
• Log P: -0.6
• LOG S: -2.31
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 7