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

• ChemBase编号: 448257
• 分子式: C15H20FN5O
• 平均质量: 305.3506032
• 单一同位素质量: 305.16518851
• SMILES: n1c(n(nc1)C)CCNC(=O)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCCc1ncnn1C)C
• InChI: InChI=1S/C15H20FN5O/c1-20(2)14(11-5-4-6-12(16)9-11)15(22)17-8-7-13-18-10-19-21(13)3/h4-6,9-10,14H,7-8H2,1-3H3,(H,17,22)
• InChIKey: UFPJNCFHQNBPOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.371385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47876236
• LogD (pH = 7.4): 0.81942034
• Log P: 0.9400103
• 摩尔折射率: 94.0824 cm^3
• 极化性: 31.080788 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: 0.53
• LOG S: -1.88
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6