4-phenyl-3-{1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 860829
• 分子式: C19H20N6O2S
• 平均质量: 396.4661
• 单一同位素质量: 396.13684491
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)CSc2ncccn2)CCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1)CSc1ncccn1
• InChI: InChI=1S/C19H20N6O2S/c26-16(13-28-18-20-9-5-10-21-18)24-11-4-6-14(12-24)17-22-23-19(27)25(17)15-7-2-1-3-8-15/h1-3,5,7-10,14H,4,6,11-13H2,(H,23,27)
• InChIKey: GHAZPFGVDNJALA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-3-{1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-phenyl-5-{1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-3-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-phenyl-5-{1-[(pyrimidin-2-ylthio)acetyl]piperidin-3-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.253895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9378023
• LogD (pH = 7.4): 1.9323559
• Log P: 1.9379375
• 摩尔折射率: 106.6991 cm^3
• 极化性: 40.62472 Å^3
• 极化表面积: 90.79 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: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.9
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 5