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

• ChemBase编号: 469316
• 分子式: C15H18F3N7
• 平均质量: 353.3455296
• 单一同位素质量: 353.15757827
• SMILES: c1(n(nc(c1)C)CC(Cn1nnc(c2n(ccn2)C)c1)C)C(F)(F)F
• Canonical SMILES: CC(Cn1nc(cc1C(F)(F)F)C)Cn1nnc(c1)c1nccn1C
• InChI: InChI=1S/C15H18F3N7/c1-10(8-25-13(15(16,17)18)6-11(2)21-25)7-24-9-12(20-22-24)14-19-4-5-23(14)3/h4-6,9-10H,7-8H2,1-3H3
• InChIKey: AKDDGASSJSRNRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-imidazol-2-yl)-1-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-1H-1,2,3-triazole
• IUPAC传统名: 1-{2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl}-4-(1-methylimidazol-2-yl)-1,2,3-triazole
• 别名: 4-(1-methyl-1H-imidazol-2-yl)-1-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-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): 2.1649225
• LogD (pH = 7.4): 2.233183
• Log P: 2.2341406
• 摩尔折射率: 118.6164 cm^3
• 极化性: 31.663914 Å^3
• 极化表面积: 66.35 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: 1.15
• LOG S: -2.76
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 5