3-[1-(2-aminopyridine-4-carbonyl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 532782
• 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(C(=O)c2cc(ncc2)N)CCC1)c1ccccc1
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C19H20N6O2/c20-16-11-13(8-9-21-16)18(26)24-10-4-5-14(12-24)17-22-23-19(27)25(17)15-6-2-1-3-7-15/h1-3,6-9,11,14H,4-5,10,12H2,(H2,20,21)(H,23,27)
• InChIKey: XEYBBFJVDBFDSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-aminopyridine-4-carbonyl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(2-aminopyridine-4-carbonyl)piperidin-3-yl]-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-[1-(2-aminoisonicotinoyl)piperidin-3-yl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.2538595
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4718128
• LogD (pH = 7.4): 1.5858779
• Log P: 1.5932373
• 摩尔折射率: 101.2109 cm^3
• 极化性: 37.515274 Å^3
• 极化表面积: 103.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.88
• 极化表面积: 109.9 Å^2
• 可自由旋转的化学键: 3