1-{[3-(difluoromethoxy)phenyl]methyl}-4-ethyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 539122
• 分子式: C17H22F2N4O2
• 平均质量: 352.3789864
• 单一同位素质量: 352.1710824
• SMILES: n1(c(nn(c1=O)Cc1cc(OC(F)F)ccc1)C1CNCCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)Cc1cccc(c1)OC(F)F)C1CCCNC1
• InChI: InChI=1S/C17H22F2N4O2/c1-2-22-15(13-6-4-8-20-10-13)21-23(17(22)24)11-12-5-3-7-14(9-12)25-16(18)19/h3,5,7,9,13,16,20H,2,4,6,8,10-11H2,1H3
• InChIKey: MZFQDEKYTVSOCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(difluoromethoxy)phenyl]methyl}-4-ethyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-{[3-(difluoromethoxy)phenyl]methyl}-4-ethyl-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 2-[3-(difluoromethoxy)benzyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13826953
• LogD (pH = 7.4): 1.1128997
• Log P: 2.997347
• 摩尔折射率: 89.0699 cm^3
• 极化性: 33.90602 Å^3
• 极化表面积: 57.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.32
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 5