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

• ChemBase编号: 627182
• 分子式: C15H16N4S
• 平均质量: 284.37934
• 单一同位素质量: 284.10956753
• SMILES: n1(c(nnc1)Cc1nc(cs1)C)C(c1ccccc1)C
• Canonical SMILES: Cc1csc(n1)Cc1nncn1C(c1ccccc1)C
• InChI: InChI=1S/C15H16N4S/c1-11-9-20-15(17-11)8-14-18-16-10-19(14)12(2)13-6-4-3-5-7-13/h3-7,9-10,12H,8H2,1-2H3
• InChIKey: ZSGBZEGVEOUOIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(1-phenylethyl)-4H-1,2,4-triazole
• IUPAC传统名: 3-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(1-phenylethyl)-1,2,4-triazole
• 别名: 3-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(1-phenylethyl)-4H-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): 2.3832211
• LogD (pH = 7.4): 2.3841488
• Log P: 2.3841608
• 摩尔折射率: 81.5968 cm^3
• 极化性: 30.345665 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: 3.05
• LOG S: -3.88
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4