1-benzyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 449358
• 分子式: C17H17N7S
• 平均质量: 351.42878
• 单一同位素质量: 351.12661458
• SMILES: n1c(nn(c1Cc1nc(sc1)C)Cc1ccccc1)Cn1ncnc1
• Canonical SMILES: Cc1scc(n1)Cc1nc(nn1Cc1ccccc1)Cn1cncn1
• InChI: InChI=1S/C17H17N7S/c1-13-20-15(10-25-13)7-17-21-16(9-23-12-18-11-19-23)22-24(17)8-14-5-3-2-4-6-14/h2-6,10-12H,7-9H2,1H3
• InChIKey: HYPHWKCOIKHHNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-benzyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-benzyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.373435
• LogD (pH = 7.4): 2.3754504
• Log P: 2.3754761
• 摩尔折射率: 119.3886 cm^3
• 极化性: 35.805252 Å^3
• 极化表面积: 74.31 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: 1.5
• LOG S: -3.04
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 6