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

• ChemBase编号: 792868
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1ccc(n2cnnc2)cc1)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1ccc(cc1)n1cnnc1)C)C)C
• InChI: InChI=1S/C17H19N5OS/c1-11(16-12(2)24-13(3)20-16)21(4)17(23)14-5-7-15(8-6-14)22-9-18-19-10-22/h5-11H,1-4H3
• InChIKey: HPYUKQKPMSDFOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8729595
• LogD (pH = 7.4): 1.8763354
• Log P: 1.8763787
• 摩尔折射率: 106.3841 cm^3
• 极化性: 35.78728 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.55
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4