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

• ChemBase编号: 424466
• 分子式: C16H21N7OS
• 平均质量: 359.44924
• 单一同位素质量: 359.15282933
• SMILES: n1c(Sc2oc(cc2)CN2CCC(Cc3n(cnn3)C)CC2)[nH]nc1
• Canonical SMILES: Cn1cnnc1CC1CCN(CC1)Cc1ccc(o1)Sc1ncn[nH]1
• InChI: InChI=1S/C16H21N7OS/c1-22-11-19-20-14(22)8-12-4-6-23(7-5-12)9-13-2-3-15(24-13)25-16-17-10-18-21-16/h2-3,10-12H,4-9H2,1H3,(H,17,18,21)
• InChIKey: DFUWNMSOIPOOEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.8942857
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0657308
• LogD (pH = 7.4): 0.13956769
• Log P: 0.049553525
• 摩尔折射率: 100.1435 cm^3
• 极化性: 36.722767 Å^3
• 极化表面积: 88.66 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: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -1.83
• 极化表面积: 88.66 Å^2
• 可自由旋转的化学键: 6