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

• ChemBase编号: 365284
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2cnc(nc2)OC)CC1)CC
• Canonical SMILES: COc1ncc(cn1)CN1CCC(CC1)Cc1n[nH]c(=O)n1CC
• InChI: InChI=1S/C16H24N6O2/c1-3-22-14(19-20-16(22)23)8-12-4-6-21(7-5-12)11-13-9-17-15(24-2)18-10-13/h9-10,12H,3-8,11H2,1-2H3,(H,20,23)
• InChIKey: QSQHNXKNSUXNCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.518502
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2400719
• LogD (pH = 7.4): 0.48583502
• Log P: 1.0179304
• 摩尔折射率: 90.7984 cm^3
• 极化性: 34.495674 Å^3
• 极化表面积: 82.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.94
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 6