4-benzyl-3-{1-[2-(ethylsulfanyl)propanoyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 689688
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)C(SCC)C)CC1)Cc1ccccc1
• Canonical SMILES: CCSC(C(=O)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1)C
• InChI: InChI=1S/C19H26N4O2S/c1-3-26-14(2)18(24)22-11-9-16(10-12-22)17-20-21-19(25)23(17)13-15-7-5-4-6-8-15/h4-8,14,16H,3,9-13H2,1-2H3,(H,21,25)
• InChIKey: ZFDWCYSSUUAWAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-{1-[2-(ethylsulfanyl)propanoyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-{1-[2-(ethylsulfanyl)propanoyl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-{1-[2-(ethylthio)propanoyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.499121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5371757
• LogD (pH = 7.4): 2.5368602
• Log P: 2.5371797
• 摩尔折射率: 104.4443 cm^3
• 极化性: 40.16134 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.23
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 6