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

• ChemBase编号: 497430
• 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)C1CCN(CC1)C/C=C/c1ccc(F)cc1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)C1CCN(CC1)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C18H23FN4O/c1-2-23-17(20-21-18(23)24)15-9-12-22(13-10-15)11-3-4-14-5-7-16(19)8-6-14/h3-8,15H,2,9-13H2,1H3,(H,21,24)/b4-3+
• InChIKey: IRBNPKNCVPMOIP-ONEGZZNKSA-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-4-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-4-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.518414
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.14248934
• LogD (pH = 7.4): 1.8994029
• Log P: 2.984342
• 摩尔折射率: 93.6848 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: 3.07
• LOG S: -4.23
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5