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

• ChemBase编号: 656633
• 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)C1CCN(C(=O)CSc2ncccn2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1)CSc1ncccn1
• InChI: InChI=1S/C19H20N6O2S/c26-16(13-28-18-20-9-4-10-21-18)24-11-7-14(8-12-24)17-22-23-19(27)25(17)15-5-2-1-3-6-15/h1-6,9-10,14H,7-8,11-13H2,(H,23,27)
• InChIKey: DKELIPBOQALMPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.632316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7819359
• LogD (pH = 7.4): 1.7796841
• Log P: 1.78203
• 摩尔折射率: 106.8531 cm^3
• 极化性: 40.62473 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: 0.91
• LOG S: -2.87
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 5