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

• ChemBase编号: 734285
• 分子式: C17H24FN5O
• 平均质量: 333.4037632
• 单一同位素质量: 333.19648863
• SMILES: n1c(n(nc1C)CCCNC(=O)C(c1cc(F)ccc1)N(C)C)C
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCCCn1nc(nc1C)C)C
• InChI: InChI=1S/C17H24FN5O/c1-12-20-13(2)23(21-12)10-6-9-19-17(24)16(22(3)4)14-7-5-8-15(18)11-14/h5,7-8,11,16H,6,9-10H2,1-4H3,(H,19,24)
• InChIKey: QUIRGFAWIKJBQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.549714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06187593
• LogD (pH = 7.4): 1.361845
• Log P: 1.4824592
• 摩尔折射率: 103.4629 cm^3
• 极化性: 34.673035 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: 1.0
• LOG S: -2.48
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7