2-(dimethylamino)-2-(4-fluorophenyl)-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide

• ChemBase编号: 513138
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: n1c(n[nH]c1CCNC(=O)C(c1ccc(cc1)F)N(C)C)c1cnccc1
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCCc1[nH]nc(n1)c1cccnc1)C
• InChI: InChI=1S/C19H21FN6O/c1-26(2)17(13-5-7-15(20)8-6-13)19(27)22-11-9-16-23-18(25-24-16)14-4-3-10-21-12-14/h3-8,10,12,17H,9,11H2,1-2H3,(H,22,27)(H,23,24,25)
• InChIKey: SMXUUCWOHCOSIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}acetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{2-[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 8.029501
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.531288
• LogD (pH = 7.4): 1.8170639
• Log P: 1.725292
• 摩尔折射率: 112.1206 cm^3
• 极化性: 38.669537 Å^3
• 极化表面积: 86.8 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: 2
• Log P: 1.78
• LOG S: -3.41
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 7