N-(2,6-dichloropyridin-4-yl)-4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 436876
• 分子式: C16H20Cl2N6O2
• 平均质量: 399.275
• 单一同位素质量: 398.10247927
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)Nc2cc(nc(c2)Cl)Cl)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)Nc1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C16H20Cl2N6O2/c1-3-24-14(21-22(2)16(24)26)10-4-6-23(7-5-10)15(25)19-11-8-12(17)20-13(18)9-11/h8-10H,3-7H2,1-2H3,(H,19,20,25)
• InChIKey: UQKHXOCESORKCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-dichloropyridin-4-yl)-4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2,6-dichloropyridin-4-yl)-4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• 别名: N-(2,6-dichloropyridin-4-yl)-4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Log P: 2.296292
• 摩尔折射率: 102.4122 cm^3
• 极化性: 37.67078 Å^3
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.418399
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.296292
• LogD (pH = 7.4): 2.2962883

Provided by Chembridge

• Log P: 1.4
• LOG S: -3.31
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1