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

• ChemBase编号: 352760
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)CCSCC)CCC1)c1ccccc1
• Canonical SMILES: CCSCCC(=O)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C19H26N4O2S/c1-3-26-13-11-17(24)22-12-7-8-15(14-22)18-20-21(2)19(25)23(18)16-9-5-4-6-10-16/h4-6,9-10,15H,3,7-8,11-14H2,1-2H3
• InChIKey: SFHOPBRJMJQYEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.726053
• LogD (pH = 7.4): 2.726053
• Log P: 2.726053
• 摩尔折射率: 104.4591 cm^3
• 极化性: 40.143284 Å^3
• 极化表面积: 56.22 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: 0
• Log P: 1.18
• LOG S: -2.94
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 6