4-ethyl-3-{1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]piperidin-3-yl}-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 363568
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2oc(C#CC(O)(C)C)cc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C20H26N4O4/c1-5-24-17(21-22(4)19(24)26)14-7-6-12-23(13-14)18(25)16-9-8-15(28-16)10-11-20(2,3)27/h8-9,14,27H,5-7,12-13H2,1-4H3
• InChIKey: FIMVOPAJNJCYKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]piperidin-3-yl}-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]piperidin-3-yl}-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-furoyl]piperidin-3-yl}-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.04
• LOG S: -3.36
• 极化表面积: 93.5 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): 1.3517975
• LogD (pH = 7.4): 1.3517971
• Log P: 1.3517975
• 摩尔折射率: 101.9948 cm^3
• 极化性: 38.869232 Å^3
• 极化表面积: 89.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.583874
• 质子受体: 4
• 质子供体: 1