3-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole

• ChemBase编号: 715523
• 分子式: C15H13F3N6
• 平均质量: 334.2991296
• 单一同位素质量: 334.11537911
• SMILES: c1(nc(nn1c1ccc(C(F)(F)F)cc1)C1CC1)Cn1ncnc1
• Canonical SMILES: FC(c1ccc(cc1)n1nc(nc1Cn1ncnc1)C1CC1)(F)F
• InChI: InChI=1S/C15H13F3N6/c16-15(17,18)11-3-5-12(6-4-11)24-13(7-23-9-19-8-20-23)21-14(22-24)10-1-2-10/h3-6,8-10H,1-2,7H2
• InChIKey: QFZQUYDIYBETIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
• 别名: 3-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9090707
• LogD (pH = 7.4): 2.9093196
• Log P: 2.9093227
• 摩尔折射率: 93.6082 cm^3
• 极化性: 29.663631 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: 2.69
• LOG S: -3.94
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4