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

• ChemBase编号: 521044
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1(c(nn(c1=O)C)C1CCN(c2c(C(=O)N)cccn2)CC1)c1ccccc1
• Canonical SMILES: NC(=O)c1cccnc1N1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C20H22N6O2/c1-24-20(28)26(15-6-3-2-4-7-15)18(23-24)14-9-12-25(13-10-14)19-16(17(21)27)8-5-11-22-19/h2-8,11,14H,9-10,12-13H2,1H3,(H2,21,27)
• InChIKey: YHJOIDGRPQJUQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.748377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0008054
• LogD (pH = 7.4): 2.1483464
• Log P: 2.1506236
• 摩尔折射率: 106.1964 cm^3
• 极化性: 39.35148 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.17
• LOG S: -3.12
• 极化表面积: 99.04 Å^2
• 可自由旋转的化学键: 4