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

• ChemBase编号: 693122
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1(c(n[nH]c1=O)C1CN(c2nc(nc(c2)CC)C)CCC1)c1ccccc1
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-3-16-12-18(22-14(2)21-16)25-11-7-8-15(13-25)19-23-24-20(27)26(19)17-9-5-4-6-10-17/h4-6,9-10,12,15H,3,7-8,11,13H2,1-2H3,(H,24,27)
• InChIKey: AWTZJFQCCGUXGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.630526
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2937503
• LogD (pH = 7.4): 4.5395365
• Log P: 4.6480565
• 摩尔折射率: 104.7313 cm^3
• 极化性: 39.131077 Å^3
• 极化表面积: 73.72 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: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.19
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4