N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide

• ChemBase编号: 418207
• 分子式: C16H22FN5O
• 平均质量: 319.3771832
• 单一同位素质量: 319.18083857
• SMILES: n1c(n(nc1C)CCNC(=O)C(c1ccc(cc1)F)N(C)C)C
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCCn1nc(nc1C)C)C
• InChI: InChI=1S/C16H22FN5O/c1-11-19-12(2)22(20-11)10-9-18-16(23)15(21(3)4)13-5-7-14(17)8-6-13/h5-8,15H,9-10H2,1-4H3,(H,18,23)
• InChIKey: MYZQLPIKFRQQBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.418325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11605609
• LogD (pH = 7.4): 1.259659
• Log P: 1.4094037
• 摩尔折射率: 98.5975 cm^3
• 极化性: 32.838802 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: 0.79
• LOG S: -2.2
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6