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

• ChemBase编号: 699418
• 分子式: C15H20FN5O
• 平均质量: 305.3506032
• 单一同位素质量: 305.16518851
• SMILES: n1(cnnc1)CCCNC(=O)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCCCn1cnnc1)C
• InChI: InChI=1S/C15H20FN5O/c1-20(2)14(12-5-3-6-13(16)9-12)15(22)17-7-4-8-21-10-18-19-11-21/h3,5-6,9-11,14H,4,7-8H2,1-2H3,(H,17,22)
• InChIKey: UMZIXHYLHISKFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.46584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2485025
• LogD (pH = 7.4): 0.049858883
• Log P: 0.17045256
• 摩尔折射率: 84.388 cm^3
• 极化性: 31.167566 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -1.85
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7