4-phenyl-3-(piperidin-3-yl)-1-[2-(propan-2-ylsulfanyl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 406914
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: n1(c(nn(c1=O)CCSC(C)C)C1CNCCC1)c1ccccc1
• Canonical SMILES: CC(SCCn1nc(n(c1=O)c1ccccc1)C1CCCNC1)C
• InChI: InChI=1S/C18H26N4OS/c1-14(2)24-12-11-21-18(23)22(16-8-4-3-5-9-16)17(20-21)15-7-6-10-19-13-15/h3-5,8-9,14-15,19H,6-7,10-13H2,1-2H3
• InChIKey: PXMNKJXHJRDZDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-3-(piperidin-3-yl)-1-[2-(propan-2-ylsulfanyl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[2-(isopropylsulfanyl)ethyl]-4-phenyl-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 2-[2-(isopropylthio)ethyl]-4-phenyl-5-piperidin-3-yl-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: 1
• LogD (pH = 5.5): 0.027630782
• LogD (pH = 7.4): 1.2791803
• Log P: 3.1631336
• 摩尔折射率: 99.4059 cm^3
• 极化性: 38.612446 Å^3
• 极化表面积: 47.94 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: 1.73
• LOG S: -3.2
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 6