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

• ChemBase编号: 604010
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: n1c([nH]nc1CNC(=O)C(c1ccc(cc1)C)N(C)C)N
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NCc1n[nH]c(n1)N)C
• InChI: InChI=1S/C14H20N6O/c1-9-4-6-10(7-5-9)12(20(2)3)13(21)16-8-11-17-14(15)19-18-11/h4-7,12H,8H2,1-3H3,(H,16,21)(H3,15,17,18,19)
• InChIKey: LTHJFPZZGVRPSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.410182
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.578632
• LogD (pH = 7.4): 0.9813291
• Log P: 1.0724341
• 摩尔折射率: 83.3492 cm^3
• 极化性: 30.691711 Å^3
• 极化表面积: 99.93 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: 4
• 质子供体: 3
• Log P: 0.79
• LOG S: -1.98
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 5