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

• ChemBase编号: 536346
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2ncc(nc2)O)CCC1)c1ccccc1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C19H20N6O3/c1-23-19(28)25(14-7-3-2-4-8-14)17(22-23)13-6-5-9-24(12-13)18(27)15-10-21-16(26)11-20-15/h2-4,7-8,10-11,13H,5-6,9,12H2,1H3,(H,21,26)
• InChIKey: FXEJNADATKFJNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-hydroxypyrazine-2-carbonyl)piperidin-3-yl]-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(5-hydroxypyrazine-2-carbonyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
• 别名: 5-{1-[(5-hydroxypyrazin-2-yl)carbonyl]piperidin-3-yl}-2-methyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.695641
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5104246
• LogD (pH = 7.4): 1.5082911
• Log P: 1.5104519
• 摩尔折射率: 100.8592 cm^3
• 极化性: 37.980274 Å^3
• 极化表面积: 102.23 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: 6
• 质子供体: 1
• Log P: -1.42
• LOG S: -2.07
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 3