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

• ChemBase编号: 778631
• 分子式: C18H23F3N4O
• 平均质量: 368.3966296
• 单一同位素质量: 368.18239604
• SMILES: n1(c(=O)n(nc1CC1CCN(Cc2c(c(c(cc2)F)F)F)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)Cc2ccc(c(c2F)F)F)nn(c1=O)C
• InChI: InChI=1S/C18H23F3N4O/c1-3-25-15(22-23(2)18(25)26)10-12-6-8-24(9-7-12)11-13-4-5-14(19)17(21)16(13)20/h4-5,12H,3,6-11H2,1-2H3
• InChIKey: AFRYCYQMIPKOBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-({1-[(2,3,4-trifluorophenyl)methyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-({1-[(2,3,4-trifluorophenyl)methyl]piperidin-4-yl}methyl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{[1-(2,3,4-trifluorobenzyl)piperidin-4-yl]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): 1.527043
• LogD (pH = 7.4): 2.9156651
• Log P: 3.0721078
• 摩尔折射率: 93.2708 cm^3
• 极化性: 34.700127 Å^3
• 极化表面积: 39.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.44
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 5