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

• ChemBase编号: 684846
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)CSc2c(C)cccc2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)CSc1ccccc1C
• InChI: InChI=1S/C19H26N4O2S/c1-4-23-18(20-21(3)19(23)25)15-9-11-22(12-10-15)17(24)13-26-16-8-6-5-7-14(16)2/h5-8,15H,4,9-13H2,1-3H3
• InChIKey: RXHCEPDMUWOVPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-(1-{2-[(2-methylphenyl)sulfanyl]acetyl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-(1-{2-[(2-methylphenyl)sulfanyl]acetyl}piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-(1-{[(2-methylphenyl)thio]acetyl}piperidin-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 18.847673
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4627013
• LogD (pH = 7.4): 2.4627013
• Log P: 2.4627013
• 摩尔折射率: 105.1517 cm^3
• 极化性: 40.068554 Å^3
• 极化表面积: 56.22 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: 0
• Log P: 1.16
• LOG S: -2.92
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5