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

• ChemBase编号: 642049
• 分子式: C18H24F2N4O2
• 平均质量: 366.4055664
• 单一同位素质量: 366.18673247
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1cc(OC(F)F)ccc1)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)Cc1cccc(c1)OC(F)F
• InChI: InChI=1S/C18H24F2N4O2/c1-2-23-16(11-13-6-8-21-9-7-13)22-24(18(23)25)12-14-4-3-5-15(10-14)26-17(19)20/h3-5,10,13,17,21H,2,6-9,11-12H2,1H3
• InChIKey: VTFSOAJIHXGGAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(difluoromethoxy)phenyl]methyl}-4-ethyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-{[3-(difluoromethoxy)phenyl]methyl}-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 2-[3-(difluoromethoxy)benzyl]-4-ethyl-5-(piperidin-4-ylmethyl)-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): -0.20152204
• LogD (pH = 7.4): 0.25547034
• Log P: 3.0300412
• 摩尔折射率: 93.799 cm^3
• 极化性: 35.731075 Å^3
• 极化表面积: 57.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.09
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6