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

• ChemBase编号: 643189
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(c(=O)n(nc1C1CCNCC1)Cc1nc(cc(n1)C)C)Cc1ccccc1
• Canonical SMILES: Cc1cc(C)nc(n1)Cn1nc(n(c1=O)Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C21H26N6O/c1-15-12-16(2)24-19(23-15)14-27-21(28)26(13-17-6-4-3-5-7-17)20(25-27)18-8-10-22-11-9-18/h3-7,12,18,22H,8-11,13-14H2,1-2H3
• InChIKey: HSNXWROTCWWXNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32533088
• LogD (pH = 7.4): 0.42463428
• Log P: 3.0173552
• 摩尔折射率: 107.9738 cm^3
• 极化性: 41.371014 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: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.61
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5