N-[2-(methylsulfanyl)phenyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide

• ChemBase编号: 396037
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: C(=O)(N1CCN(CCn2ncnc2)CC1)Nc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C16H22N6OS/c1-24-15-5-3-2-4-14(15)19-16(23)21-9-6-20(7-10-21)8-11-22-13-17-12-18-22/h2-5,12-13H,6-11H2,1H3,(H,19,23)
• InChIKey: KZQWFYDWNBHAEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methylsulfanyl)phenyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
• IUPAC传统名: N-[2-(methylsulfanyl)phenyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
• 别名: N-[2-(methylthio)phenyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.448013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3217831
• LogD (pH = 7.4): 1.2939428
• Log P: 1.3431607
• 摩尔折射率: 110.3666 cm^3
• 极化性: 36.687748 Å^3
• 极化表面积: 66.29 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: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.28
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5