1-(2-fluorophenyl)-5-[1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylpropyl)-1H-1,2,4-triazole

• ChemBase编号: 729540
• 分子式: C19H27FN4O
• 平均质量: 346.4422832
• 单一同位素质量: 346.21688972
• SMILES: n1(c(nc(n1)CC(C)C)C1CN(CC1)CCOC)c1c(F)cccc1
• Canonical SMILES: COCCN1CCC(C1)c1nc(nn1c1ccccc1F)CC(C)C
• InChI: InChI=1S/C19H27FN4O/c1-14(2)12-18-21-19(15-8-9-23(13-15)10-11-25-3)24(22-18)17-7-5-4-6-16(17)20/h4-7,14-15H,8-13H2,1-3H3
• InChIKey: IUGARHLRMKMSFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-5-[1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylpropyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2-fluorophenyl)-5-[1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methylpropyl)-1,2,4-triazole
• 别名: 1-(2-fluorophenyl)-3-isobutyl-5-[1-(2-methoxyethyl)pyrrolidin-3-yl]-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): 0.8591283
• LogD (pH = 7.4): 2.65071
• Log P: 3.5996659
• 摩尔折射率: 98.6666 cm^3
• 极化性: 37.767757 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.63
• LOG S: -3.82
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7