N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 588735
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1ccc(c2nn(nn2)C)cc1)C)C
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C17H20N6OS/c1-10(15-11(2)25-12(3)18-15)22(4)17(24)14-8-6-13(7-9-14)16-19-21-23(5)20-16/h6-10H,1-5H3
• InChIKey: KTXPHJCFHCOJGS-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-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-4-(2-methyl-2H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3087668
• LogD (pH = 7.4): 3.3120372
• Log P: 3.312079
• 摩尔折射率: 120.7977 cm^3
• 极化性: 36.692696 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.09
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4