3-[1-(4-chloro-3-fluorobenzoyl)piperidin-3-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 540019
• 分子式: C17H20ClFN4O2
• 平均质量: 366.8177032
• 单一同位素质量: 366.1258818
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2cc(c(cc2)Cl)F)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C17H20ClFN4O2/c1-3-23-15(20-21(2)17(23)25)12-5-4-8-22(10-12)16(24)11-6-7-13(18)14(19)9-11/h6-7,9,12H,3-5,8,10H2,1-2H3
• InChIKey: RDBZCYGLJUPMOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7146502
• LogD (pH = 7.4): 2.7146504
• Log P: 2.7146504
• 摩尔折射率: 93.2428 cm^3
• 极化性: 34.886173 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.4
• LOG S: -2.22
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 3