1-(3-methylpyridin-2-yl)-4-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}piperazine

• ChemBase编号: 526115
• 分子式: C18H20N6O2S
• 平均质量: 384.4554
• 单一同位素质量: 384.13684491
• SMILES: c1(C(=O)N2CCN(c3ncccc3C)CC2)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: O=C(c1ccc(o1)CSc1nnc[nH]1)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C18H20N6O2S/c1-13-3-2-6-19-16(13)23-7-9-24(10-8-23)17(25)15-5-4-14(26-15)11-27-18-20-12-21-22-18/h2-6,12H,7-11H2,1H3,(H,20,21,22)
• InChIKey: YAJPUXXYSJWXSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-2-yl)-4-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}piperazine
• IUPAC传统名: 1-(3-methylpyridin-2-yl)-4-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}piperazine
• 别名: 1-(3-methyl-2-pyridinyl)-4-{5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furoyl}piperazine

理论计算性质

Provided by Chembridge

• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.32

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.169712
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40093845
• LogD (pH = 7.4): 1.1847019
• Log P: 1.5782654
• 摩尔折射率: 107.1636 cm^3
• 极化性: 38.76481 Å^3
• 极化表面积: 91.15 Å^2