4-[1-(4-fluorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-1,5,5-trimethylpyrrolidin-2-one

• ChemBase编号: 610897
• 分子式: C18H20FN7O
• 平均质量: 369.3961032
• 单一同位素质量: 369.17133652
• SMILES: c1(C2C(N(C(=O)C2)C)(C)C)n(nc(n1)Cn1ncnc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1C1CC(=O)N(C1(C)C)C)Cn1cncn1
• InChI: InChI=1S/C18H20FN7O/c1-18(2)14(8-16(27)24(18)3)17-22-15(9-25-11-20-10-21-25)23-26(17)13-6-4-12(19)5-7-13/h4-7,10-11,14H,8-9H2,1-3H3
• InChIKey: ZEGBIDYSYCVQCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-fluorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-1,5,5-trimethylpyrrolidin-2-one
• IUPAC传统名: 4-[2-(4-fluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1,5,5-trimethylpyrrolidin-2-one
• 别名: 4-[1-(4-fluorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-1,5,5-trimethylpyrrolidin-2-one

理论计算性质

JChem

• 摩尔折射率: 110.1055 cm^3
• 极化性: 36.885616 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.296928
• LogD (pH = 7.4): 1.2971445
• Log P: 1.2971473

Provided by Chembridge

• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.92