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

• ChemBase编号: 668252
• 分子式: C15H20FN5O
• 平均质量: 305.3506032
• 单一同位素质量: 305.16518851
• SMILES: n1nc(cn1CCNC(=O)C(c1cc(F)ccc1)N(C)C)C
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCCn1nnc(c1)C)C
• InChI: InChI=1S/C15H20FN5O/c1-11-10-21(19-18-11)8-7-17-15(22)14(20(2)3)12-5-4-6-13(16)9-12/h4-6,9-10,14H,7-8H2,1-3H3,(H,17,22)
• InChIKey: QBTNAOIYUCYNCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27455136
• LogD (pH = 7.4): 1.0235112
• Log P: 1.1440928
• 摩尔折射率: 93.3068 cm^3
• 极化性: 31.090506 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
• Acid pKa: 14.405476

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.58
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6