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

• ChemBase编号: 527171
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2ccc(cc2)CC(C)C)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1ccc(cc1)CC(C)C
• InChI: InChI=1S/C20H28N4O2/c1-4-24-18(21-22-20(24)26)16-9-11-23(12-10-16)19(25)17-7-5-15(6-8-17)13-14(2)3/h5-8,14,16H,4,9-13H2,1-3H3,(H,22,26)
• InChIKey: FTFGRJKVFISUIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.277894
• LogD (pH = 7.4): 3.2775862
• Log P: 3.277898
• 摩尔折射率: 102.2707 cm^3
• 极化性: 38.641754 Å^3
• 极化表面积: 65.01 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: 3.1
• LOG S: -4.45
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 5