3-{1-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-1H-1,2,3-triazol-4-yl}benzonitrile

• ChemBase编号: 854022
• 分子式: C17H17N5S
• 平均质量: 323.41538
• 单一同位素质量: 323.12046657
• SMILES: c1(sc(nc1C)CCC)Cn1nnc(c1)c1cc(C#N)ccc1
• Canonical SMILES: CCCc1nc(c(s1)Cn1nnc(c1)c1cccc(c1)C#N)C
• InChI: InChI=1S/C17H17N5S/c1-3-5-17-19-12(2)16(23-17)11-22-10-15(20-21-22)14-7-4-6-13(8-14)9-18/h4,6-8,10H,3,5,11H2,1-2H3
• InChIKey: HSZHVNIMROHBIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-1H-1,2,3-triazol-4-yl}benzonitrile
• IUPAC传统名: 3-{1-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-1,2,3-triazol-4-yl}benzonitrile
• 别名: 3-{1-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-1H-1,2,3-triazol-4-yl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8217857
• LogD (pH = 7.4): 3.8246105
• Log P: 3.8246467
• 摩尔折射率: 101.6694 cm^3
• 极化性: 35.369797 Å^3
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.63
• LOG S: -4.92
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 5