4-benzyl-3-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 617030
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2nc(nc(c2)CC)C)CC1)Cc1ccccc1
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C21H26N6O/c1-3-18-13-19(23-15(2)22-18)26-11-9-17(10-12-26)20-24-25-21(28)27(20)14-16-7-5-4-6-8-16/h4-8,13,17H,3,9-12,14H2,1-2H3,(H,25,28)
• InChIKey: ZUWVJDAMPQHTPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-[1-(6-ethyl-2-methyl-4-pyrimidinyl)-4-piperidinyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.499217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.216244
• LogD (pH = 7.4): 4.468696
• Log P: 4.5763817
• 摩尔折射率: 109.7203 cm^3
• 极化性: 40.984898 Å^3
• 极化表面积: 73.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.29
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5