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

• ChemBase编号: 392032
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1(nc(nc1C)C)CC(C(=O)N(Cc1nc(sc1)c1ccccc1)C)C
• Canonical SMILES: CC(C(=O)N(Cc1csc(n1)c1ccccc1)C)Cn1nc(nc1C)C
• InChI: InChI=1S/C19H23N5OS/c1-13(10-24-15(3)20-14(2)22-24)19(25)23(4)11-17-12-26-18(21-17)16-8-6-5-7-9-16/h5-9,12-13H,10-11H2,1-4H3
• InChIKey: CLRAXQDVNJFTGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8434618
• LogD (pH = 7.4): 2.8444982
• Log P: 2.8445115
• 摩尔折射率: 124.5751 cm^3
• 极化性: 39.680096 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: 2.13
• LOG S: -3.71
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6