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

• ChemBase编号: 772694
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: n1(c(n[nH]c1=O)C1CN(C/C=C/c2ccc(F)cc2)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C18H23FN4O/c1-2-23-17(20-21-18(23)24)15-6-4-12-22(13-15)11-3-5-14-7-9-16(19)10-8-14/h3,5,7-10,15H,2,4,6,11-13H2,1H3,(H,21,24)/b5-3+
• InChIKey: DGQNCKQMWPBENC-HWKANZROSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.50824
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3171036
• LogD (pH = 7.4): 2.8741488
• Log P: 3.1402497
• 摩尔折射率: 93.5308 cm^3
• 极化性: 35.05942 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: 1.59
• LOG S: -2.97
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5