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

• ChemBase编号: 763868
• 分子式: C17H21F3N4O
• 平均质量: 354.3700496
• 单一同位素质量: 354.16674597
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1cc(c(c(c1)F)F)F)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)Cc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C17H21F3N4O/c1-2-23-15(9-11-3-5-21-6-4-11)22-24(17(23)25)10-12-7-13(18)16(20)14(19)8-12/h7-8,11,21H,2-6,9-10H2,1H3
• InChIKey: CXXJXHCXJOMVTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-(piperidin-4-ylmethyl)-1-[(3,4,5-trifluorophenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-(piperidin-4-ylmethyl)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-(4-piperidinylmethyl)-2-(3,4,5-trifluorobenzyl)-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): -0.54250324
• LogD (pH = 7.4): -0.085510835
• Log P: 2.68906
• 摩尔折射率: 87.9761 cm^3
• 极化性: 32.880535 Å^3
• 极化表面积: 47.94 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: 1
• Log P: 0.78
• LOG S: -2.45
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 5