1-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole

• ChemBase编号: 844840
• 分子式: C14H15F3N6S
• 平均质量: 356.3693096
• 单一同位素质量: 356.10310017
• SMILES: c1(n(nc(c1)C)CC(Cn1nnc(c1)c1nccs1)C)C(F)(F)F
• Canonical SMILES: CC(Cn1nc(cc1C(F)(F)F)C)Cn1nnc(c1)c1nccs1
• InChI: InChI=1S/C14H15F3N6S/c1-9(7-23-12(14(15,16)17)5-10(2)20-23)6-22-8-11(19-21-22)13-18-3-4-24-13/h3-5,8-9H,6-7H2,1-2H3
• InChIKey: VGCURIWWPUBUSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-{2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl}-4-(1,3-thiazol-2-yl)-1,2,3-triazole
• 别名: 1-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-4-(1,3-thiazol-2-yl)-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): 2.7873487
• LogD (pH = 7.4): 2.7877226
• Log P: 2.7877274
• 摩尔折射率: 115.9733 cm^3
• 极化性: 30.954288 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.27
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5