3-methyl-5-(4-methyl-1,3-thiazol-5-yl)-1-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 675911
• 分子式: C15H16N4S
• 平均质量: 284.37934
• 单一同位素质量: 284.10956753
• SMILES: c1(c2c(ncs2)C)n(nc(n1)C)CCc1ccccc1
• Canonical SMILES: Cc1nn(c(n1)c1scnc1C)CCc1ccccc1
• InChI: InChI=1S/C15H16N4S/c1-11-14(20-10-16-11)15-17-12(2)18-19(15)9-8-13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3
• InChIKey: WPDGOVYJNCCRKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-(4-methyl-1,3-thiazol-5-yl)-1-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-methyl-5-(4-methyl-1,3-thiazol-5-yl)-1-(2-phenylethyl)-1,2,4-triazole
• 别名: 3-methyl-5-(4-methyl-1,3-thiazol-5-yl)-1-(2-phenylethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8937454
• LogD (pH = 7.4): 2.8938088
• Log P: 2.8938098
• 摩尔折射率: 102.8131 cm^3
• 极化性: 30.955961 Å^3
• 极化表面积: 43.6 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: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.59
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4