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

• ChemBase编号: 754211
• 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)C1CN(C(=O)c2cc(ncc2)N)CCC1)c1ccccc1
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C20H22N6O2/c1-24-20(28)26(16-7-3-2-4-8-16)18(23-24)15-6-5-11-25(13-15)19(27)14-9-10-22-17(21)12-14/h2-4,7-10,12,15H,5-6,11,13H2,1H3,(H2,21,22)
• InChIKey: GSLBSBPPJXPNAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6955597
• LogD (pH = 7.4): 1.8151355
• Log P: 1.8169134
• 摩尔折射率: 106.1076 cm^3
• 极化性: 39.350918 Å^3
• 极化表面积: 95.13 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: 1
• Log P: -0.57
• LOG S: -2.78
• 极化表面积: 99.04 Å^2
• 可自由旋转的化学键: 3