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

• ChemBase编号: 451682
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)c2ncc(nc2)O)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)c2cnc(cn2)O)nn(c1=O)C
• InChI: InChI=1S/C16H22N6O3/c1-3-22-13(19-20(2)16(22)25)8-11-4-6-21(7-5-11)15(24)12-9-18-14(23)10-17-12/h9-11H,3-8H2,1-2H3,(H,18,23)
• InChIKey: QGCADAICOSWMBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.696182
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.24196818
• LogD (pH = 7.4): 0.23983733
• Log P: 0.24199544
• 摩尔折射率: 90.5593 cm^3
• 极化性: 33.970768 Å^3
• 极化表面积: 102.23 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: 6
• 质子供体: 1
• Log P: -2.41
• LOG S: -0.98
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 4