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

• ChemBase编号: 676562
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1(c(nn(c1=O)C)C1CN(c2c(C(=O)N)cccn2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)c1ncccc1C(=O)N
• InChI: InChI=1S/C16H22N6O2/c1-3-22-14(19-20(2)16(22)24)11-6-5-9-21(10-11)15-12(13(17)23)7-4-8-18-15/h4,7-8,11H,3,5-6,9-10H2,1-2H3,(H2,17,23)
• InChIKey: QXMFDCXGVCJUDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 91.0134 cm^3
• 极化性: 33.491932 Å^3
• 极化表面积: 95.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.7469635
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8574442
• LogD (pH = 7.4): 1.0031375
• Log P: 1.0053805

Provided by Chembridge

• 极化表面积: 99.04 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: -1.37
• LOG S: -1.75