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

• ChemBase编号: 480611
• 分子式: C16H17FN6OS
• 平均质量: 360.4091832
• 单一同位素质量: 360.11685841
• SMILES: n1(nc(nn1)c1ccc(cc1)F)CC(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: Fc1ccc(cc1)c1nnn(n1)CC(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C16H17FN6OS/c1-11-14(25-10-18-11)7-8-22(2)15(24)9-23-20-16(19-21-23)12-3-5-13(17)6-4-12/h3-6,10H,7-9H2,1-2H3
• InChIKey: ZBOKBIPEIXPDCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4670184
• LogD (pH = 7.4): 2.467387
• Log P: 2.4673917
• 摩尔折射率: 115.6148 cm^3
• 极化性: 34.94972 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.25
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6