6-[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-N-propylpyridine-3-carboxamide

• ChemBase编号: 354718
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1(c(nn(c1=O)C)C1CN(c2ncc(C(=O)NCCC)cc2)CCC1)CC
• Canonical SMILES: CCCNC(=O)c1ccc(nc1)N1CCCC(C1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C19H28N6O2/c1-4-10-20-18(26)14-8-9-16(21-12-14)24-11-6-7-15(13-24)17-22-23(3)19(27)25(17)5-2/h8-9,12,15H,4-7,10-11,13H2,1-3H3,(H,20,26)
• InChIKey: DNSJZUBAXBZARQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-N-propylpyridine-3-carboxamide
• IUPAC传统名: 6-[3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-propylpyridine-3-carboxamide
• 别名: 6-[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-N-propylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.615061
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0199842
• LogD (pH = 7.4): 2.107145
• Log P: 2.108387
• 摩尔折射率: 105.1827 cm^3
• 极化性: 38.989716 Å^3
• 极化表面积: 81.14 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: 0.31
• LOG S: -3.49
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6