N-{1-[3-(carbamoylmethyl)-1-(2,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]butyl}acetamide

• ChemBase编号: 597486
• 分子式: C16H19F2N5O2
• 平均质量: 351.3511664
• 单一同位素质量: 351.15068131
• SMILES: n1(c(nc(n1)CC(=O)N)C(NC(=O)C)CCC)c1c(cc(cc1)F)F
• Canonical SMILES: CCCC(c1nc(nn1c1ccc(cc1F)F)CC(=O)N)NC(=O)C
• InChI: InChI=1S/C16H19F2N5O2/c1-3-4-12(20-9(2)24)16-21-15(8-14(19)25)22-23(16)13-6-5-10(17)7-11(13)18/h5-7,12H,3-4,8H2,1-2H3,(H2,19,25)(H,20,24)
• InChIKey: RDHUQGFMUWXKSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(carbamoylmethyl)-1-(2,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]butyl}acetamide
• IUPAC传统名: N-{1-[5-(carbamoylmethyl)-2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]butyl}acetamide
• 别名: 2-[5-[1-(acetylamino)butyl]-1-(2,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.673619
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7850157
• LogD (pH = 7.4): 1.7849988
• Log P: 1.7850199
• 摩尔折射率: 87.6804 cm^3
• 极化性: 33.13844 Å^3
• 极化表面积: 102.9 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: 2
• Log P: 0.95
• LOG S: -2.57
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 7