4-benzyl-3-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 730820
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: n1(c(=O)n(nc1C1CCN(c2ncc(cn2)F)CC1)C)Cc1ccccc1
• Canonical SMILES: Fc1cnc(nc1)N1CCC(CC1)c1nn(c(=O)n1Cc1ccccc1)C
• InChI: InChI=1S/C19H21FN6O/c1-24-19(27)26(13-14-5-3-2-4-6-14)17(23-24)15-7-9-25(10-8-15)18-21-11-16(20)12-22-18/h2-6,11-12,15H,7-10,13H2,1H3
• InChIKey: UHHPSAWBKILBCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8876708
• LogD (pH = 7.4): 2.8876903
• Log P: 2.8876905
• 摩尔折射率: 100.6231 cm^3
• 极化性: 37.165752 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.23
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4