3-[1-(2-fluorophenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpropanamide

• ChemBase编号: 704314
• 分子式: C18H19FN4OS
• 平均质量: 358.4330632
• 单一同位素质量: 358.12636047
• SMILES: n1(c(nc(n1)Cc1sccc1)CCC(=O)N(C)C)c1c(F)cccc1
• Canonical SMILES: O=C(N(C)C)CCc1nc(nn1c1ccccc1F)Cc1cccs1
• InChI: InChI=1S/C18H19FN4OS/c1-22(2)18(24)10-9-17-20-16(12-13-6-5-11-25-13)21-23(17)15-8-4-3-7-14(15)19/h3-8,11H,9-10,12H2,1-2H3
• InChIKey: TWZQQJYDQRZUNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-fluorophenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpropanamide
• IUPAC传统名: 3-[2-(2-fluorophenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropanamide
• 别名: 3-[1-(2-fluorophenyl)-3-(2-thienylmethyl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3833995
• LogD (pH = 7.4): 3.3834176
• Log P: 3.3834178
• 摩尔折射率: 96.996 cm^3
• 极化性: 36.629337 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.1
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6