N,N-dimethyl-3-[3-(2-methyl-1,3-thiazol-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]propanamide

• ChemBase编号: 703922
• 分子式: C13H16F3N5OS
• 平均质量: 347.3592496
• 单一同位素质量: 347.10276582
• SMILES: c1(nc(n(n1)CC(F)(F)F)CCC(=O)N(C)C)c1nc(sc1)C
• Canonical SMILES: O=C(N(C)C)CCc1nc(nn1CC(F)(F)F)c1csc(n1)C
• InChI: InChI=1S/C13H16F3N5OS/c1-8-17-9(6-23-8)12-18-10(4-5-11(22)20(2)3)21(19-12)7-13(14,15)16/h6H,4-5,7H2,1-3H3
• InChIKey: GNRMQBQQTBCZAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[3-(2-methyl-1,3-thiazol-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]propanamide
• IUPAC传统名: N,N-dimethyl-3-[5-(2-methyl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propanamide
• 别名: N,N-dimethyl-3-[3-(2-methyl-1,3-thiazol-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8374566
• LogD (pH = 7.4): 1.8374978
• Log P: 1.8374984
• 摩尔折射率: 101.2234 cm^3
• 极化性: 29.59466 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.89
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6