4-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-1-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1H-1,2,3-triazole

• ChemBase编号: 499655
• 分子式: C14H17ClN6S
• 平均质量: 336.84298
• 单一同位素质量: 336.09239325
• SMILES: c1(c2nnn(c2)Cc2nc(cs2)CC)c(n(nc1CC)C)Cl
• Canonical SMILES: CCc1csc(n1)Cn1nnc(c1)c1c(CC)nn(c1Cl)C
• InChI: InChI=1S/C14H17ClN6S/c1-4-9-8-22-12(16-9)7-21-6-11(17-19-21)13-10(5-2)18-20(3)14(13)15/h6,8H,4-5,7H2,1-3H3
• InChIKey: NDVAKRUAEJZFQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-1-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)-1-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1,2,3-triazole
• 别名: 4-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-1-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9198673
• LogD (pH = 7.4): 2.9204578
• Log P: 2.9204655
• 摩尔折射率: 109.3767 cm^3
• 极化性: 34.07106 Å^3
• 极化表面积: 61.42 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: 3.3
• LOG S: -4.47
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5