1-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 783750
• 分子式: C16H19F2N5O
• 平均质量: 335.3517664
• 单一同位素质量: 335.15576669
• SMILES: n1(c(nnc1)CCC(=O)N1CCN(c2c(cc(cc2)F)F)CC1)C
• Canonical SMILES: Fc1ccc(c(c1)F)N1CCN(CC1)C(=O)CCc1nncn1C
• InChI: InChI=1S/C16H19F2N5O/c1-21-11-19-20-15(21)4-5-16(24)23-8-6-22(7-9-23)14-3-2-12(17)10-13(14)18/h2-3,10-11H,4-9H2,1H3
• InChIKey: CSBYIEXJXWGPEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
• 别名: 1-(2,4-difluorophenyl)-4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]piperazine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7298068
• LogD (pH = 7.4): 0.7299787
• Log P: 0.7299808
• 摩尔折射率: 88.0567 cm^3
• 极化性: 31.594912 Å^3
• 极化表面积: 54.26 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.41
• 极化表面积: 54.26 Å^2