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

• ChemBase编号: 733462
• 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)C1CCN(C(=O)C(SCC)C)CC1)c1ccccc1
• Canonical SMILES: CCSC(C(=O)N1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C)C
• InChI: InChI=1S/C19H26N4O2S/c1-4-26-14(2)18(24)22-12-10-15(11-13-22)17-20-21(3)19(25)23(17)16-8-6-5-7-9-16/h5-9,14-15H,4,10-13H2,1-3H3
• InChIKey: FYSFIMJMFBYUBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(ethylsulfanyl)propanoyl]piperidin-4-yl}-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[2-(ethylsulfanyl)propanoyl]piperidin-4-yl}-2-methyl-4-phenyl-1,2,4-triazol-3-one
• 别名: 5-{1-[2-(ethylthio)propanoyl]piperidin-4-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): 2.6943412
• LogD (pH = 7.4): 2.6943412
• Log P: 2.6943412
• 摩尔折射率: 104.506 cm^3
• 极化性: 40.14706 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: 1.26
• LOG S: -3.01
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5