N-ethyl-6-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 643468
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: n1(c(nnc1SC)CC1CCN(c2ncc(C(=O)NCC)cc2)CC1)C
• Canonical SMILES: CCNC(=O)c1ccc(nc1)N1CCC(CC1)Cc1nnc(n1C)SC
• InChI: InChI=1S/C18H26N6OS/c1-4-19-17(25)14-5-6-15(20-12-14)24-9-7-13(8-10-24)11-16-21-22-18(26-3)23(16)2/h5-6,12-13H,4,7-11H2,1-3H3,(H,19,25)
• InChIKey: XEMSQDURWMNQSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)pyridine-3-carboxamide
• 别名: N-ethyl-6-(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.620056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8377714
• LogD (pH = 7.4): 1.926523
• Log P: 1.927789
• 摩尔折射率: 108.4788 cm^3
• 极化性: 39.54758 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.39
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6