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

• ChemBase编号: 403557
• 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(ncc2CC)C)CC1)Cc1ccccc1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1)C
• InChI: InChI=1S/C21H26N6O/c1-3-17-13-22-15(2)23-19(17)26-11-9-18(10-12-26)20-24-25-21(28)27(20)14-16-7-5-4-6-8-16/h4-8,13,18H,3,9-12,14H2,1-2H3,(H,25,28)
• InChIKey: RAYODMACYCMMBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-[1-(5-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-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-[1-(5-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: 10.499137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9702742
• LogD (pH = 7.4): 4.626197
• Log P: 4.6467304
• 摩尔折射率: 110.1441 cm^3
• 极化性: 40.986275 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