N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-(pyridin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 714028
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: n1(c(nnc1C)SCCNC(=O)C1CN(c2ncccc2)CCC1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)C2CCCN(C2)c2ccccn2)nnc1C
• InChI: InChI=1S/C18H26N6OS/c1-3-24-14(2)21-22-18(24)26-12-10-20-17(25)15-7-6-11-23(13-15)16-8-4-5-9-19-16/h4-5,8-9,15H,3,6-7,10-13H2,1-2H3,(H,20,25)
• InChIKey: IHSNJTAONAEBAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-(pyridin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-(pyridin-2-yl)piperidine-3-carboxamide
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-1-pyridin-2-ylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.314932
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7027818
• LogD (pH = 7.4): 1.5392667
• Log P: 1.582956
• 摩尔折射率: 107.3714 cm^3
• 极化性: 39.76204 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.12
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7