2-(dimethylamino)-2-(4-methylphenyl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 339712
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(ncnc1)c1c(CNC(=O)C(c2ccc(cc2)C)N(C)C)cccc1
• Canonical SMILES: Cc1ccc(cc1)C(C(=O)NCc1ccccc1n1ncnc1)N(C)C
• InChI: InChI=1S/C20H23N5O/c1-15-8-10-16(11-9-15)19(24(2)3)20(26)22-12-17-6-4-5-7-18(17)25-14-21-13-23-25/h4-11,13-14,19H,12H2,1-3H3,(H,22,26)
• InChIKey: LBUSTFGQLVOPMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.121413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7831027
• LogD (pH = 7.4): 2.3675513
• Log P: 2.658509
• 摩尔折射率: 104.3391 cm^3
• 极化性: 39.82676 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.95
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6