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

• ChemBase编号: 780631
• 分子式: C19H23FN6O
• 平均质量: 370.4239232
• 单一同位素质量: 370.19173761
• SMILES: n1(c(=O)n(nc1C1CCNCC1)Cc1cn(nc1)c1c(F)cccc1)CC
• Canonical SMILES: CCn1c(nn(c1=O)Cc1cnn(c1)c1ccccc1F)C1CCNCC1
• InChI: InChI=1S/C19H23FN6O/c1-2-24-18(15-7-9-21-10-8-15)23-26(19(24)27)13-14-11-22-25(12-14)17-6-4-3-5-16(17)20/h3-6,11-12,15,21H,2,7-10,13H2,1H3
• InChIKey: JDOFMNQUEYHTMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-piperidin-4-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): -0.9212966
• LogD (pH = 7.4): -0.2678701
• Log P: 2.300873
• 摩尔折射率: 101.3299 cm^3
• 极化性: 38.63525 Å^3
• 极化表面积: 65.76 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: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.7
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 5