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

• ChemBase编号: 557491
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2ccc(cc2)C(C)C)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C19H28N4O/c1-4-23-18(20-21-19(23)24)17-9-11-22(12-10-17)13-15-5-7-16(8-6-15)14(2)3/h5-8,14,17H,4,9-13H2,1-3H3,(H,21,24)
• InChIKey: VUKJTCYOXBLPBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-(1-{[4-(propan-2-yl)phenyl]methyl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[(4-isopropylphenyl)methyl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-[1-(4-isopropylbenzyl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.541818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.26436883
• LogD (pH = 7.4): 1.8461255
• Log P: 3.3138323
• 摩尔折射率: 97.3406 cm^3
• 极化性: 37.32844 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: 2.12
• LOG S: -3.41
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5