1-(2,2-difluoroethyl)-4-ethyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 781906
• 分子式: C11H18F2N4O
• 平均质量: 260.2836264
• 单一同位素质量: 260.14486766
• SMILES: n1(c(=O)n(nc1C1CNCCC1)CC(F)F)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC(F)F)C1CCCNC1
• InChI: InChI=1S/C11H18F2N4O/c1-2-16-10(8-4-3-5-14-6-8)15-17(11(16)18)7-9(12)13/h8-9,14H,2-7H2,1H3
• InChIKey: RRGVOTGKRVRLIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-difluoroethyl)-4-ethyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-(2,2-difluoroethyl)-4-ethyl-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 2-(2,2-difluoroethyl)-4-ethyl-5-piperidin-3-yl-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: 1
• LogD (pH = 5.5): -2.165494
• LogD (pH = 7.4): -0.91432476
• Log P: 0.97012275
• 摩尔折射率: 62.5456 cm^3
• 极化性: 23.71525 Å^3
• 极化表面积: 47.94 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: 3
• 质子供体: 1
• Log P: -0.7
• LOG S: -1.81
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 3