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

• ChemBase编号: 389173
• 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)C1CCN(c2c(c(ncn2)C)C)CC1)Cc1ccccc1
• Canonical SMILES: Cc1ncnc(c1C)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-14-15(2)21-13-22-18(14)25-10-8-17(9-11-25)19-23-24-20(27)26(19)12-16-6-4-3-5-7-16/h3-7,13,17H,8-12H2,1-2H3,(H,24,27)
• InChIKey: OATACYYUKFYBON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.499129
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6063352
• LogD (pH = 7.4): 3.0704732
• Log P: 3.0817754
• 摩尔折射率: 105.5102 cm^3
• 极化性: 39.146282 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: 1.2
• LOG S: -2.88
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4