2-[4-(dimethylamino)phenyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide

• ChemBase编号: 626593
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: n1c(n[nH]c1C)CNC(=O)Cc1ccc(N(C)C)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)N(C)C)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C14H19N5O/c1-10-16-13(18-17-10)9-15-14(20)8-11-4-6-12(7-5-11)19(2)3/h4-7H,8-9H2,1-3H3,(H,15,20)(H,16,17,18)
• InChIKey: WJYZNTUWOGQVJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.045269
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2391067
• LogD (pH = 7.4): 1.3231744
• Log P: 1.3339475
• 摩尔折射率: 79.9386 cm^3
• 极化性: 29.169094 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.19
• LOG S: -2.67
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5