2-(methylamino)-N-[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]acetamide

• ChemBase编号: 124746
• 分子式: C12H15N5O
• 平均质量: 245.2804
• 单一同位素质量: 245.12766013
• SMILES: n1cnn(c1)Cc1ccc(NC(=O)CNC)cc1
• Canonical SMILES: CNCC(=O)Nc1ccc(cc1)Cn1ncnc1
• InChI: InChI=1S/C12H15N5O/c1-13-6-12(18)16-11-4-2-10(3-5-11)7-17-9-14-8-15-17/h2-5,8-9,13H,6-7H2,1H3,(H,16,18)
• InChIKey: GJLNSHLSAIHPEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]acetamide
• IUPAC传统名: 2-(methylamino)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
• 别名: N-(4-((1H-1,2,4-triazol-1-yl)methyl)phenyl)-2-(methylamino)acetamide

登记号

• PubChem SID: 162219099
• PubChem CID: 43699166

理论计算性质

• Acid pKa: 13.571966
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6067305
• LogD (pH = 7.4): -0.9275938
• Log P: 0.18522027
• 摩尔折射率: 81.7454 cm^3
• 极化性: 25.86161 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true