2-benzyl-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 337912
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N(Cc1n(cnn1)CC)C
• Canonical SMILES: CCn1cnnc1CN(C(=O)c1csc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C17H19N5OS/c1-3-22-12-18-20-15(22)10-21(2)17(23)14-11-24-16(19-14)9-13-7-5-4-6-8-13/h4-8,11-12H,3,9-10H2,1-2H3
• InChIKey: NMAQIMFNBGCROJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-benzyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1,3-thiazole-4-carboxamide
• 别名: 2-benzyl-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5723681
• LogD (pH = 7.4): 1.5724863
• Log P: 1.5724878
• 摩尔折射率: 95.6847 cm^3
• 极化性: 35.142365 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: 0.75
• LOG S: -2.33
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6