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

• ChemBase编号: 544886
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1(c(n[nH]c1=O)C1CN(c2c(C(=O)N)cccn2)CCC1)c1ccccc1
• Canonical SMILES: NC(=O)c1cccnc1N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C19H20N6O2/c20-16(26)15-9-4-10-21-18(15)24-11-5-6-13(12-24)17-22-23-19(27)25(17)14-7-2-1-3-8-14/h1-4,7-10,13H,5-6,11-12H2,(H2,20,26)(H,23,27)
• InChIKey: DGJPOXGNZCQGBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.629811
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9348762
• LogD (pH = 7.4): 2.0782347
• Log P: 2.082855
• 摩尔折射率: 101.1457 cm^3
• 极化性: 37.5158 Å^3
• 极化表面积: 103.92 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: 2
• Log P: 0.09
• LOG S: -3.24
• 极化表面积: 109.9 Å^2
• 可自由旋转的化学键: 4