1-[5-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine-1-carbonyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 468677
• 分子式: C17H22N4O2S2
• 平均质量: 378.51218
• 单一同位素质量: 378.11841796
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)c2sc(cc2)C(=O)C)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C17H22N4O2S2/c1-11(22)13-4-5-14(25-13)16(23)21-8-6-12(7-9-21)10-15-18-19-17(24-3)20(15)2/h4-5,12H,6-10H2,1-3H3
• InChIKey: FSPYGXKAWLMMJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine-1-carbonyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[5-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidine-1-carbonyl)thiophen-2-yl]ethanone
• 别名: 1-{5-[(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)carbonyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.6869135
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9124483
• LogD (pH = 7.4): 1.9127921
• Log P: 1.9127965
• 摩尔折射率: 103.1185 cm^3
• 极化性: 38.089058 Å^3
• 极化表面积: 68.09 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: 0
• Log P: 0.62
• LOG S: -2.49
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5