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

• ChemBase编号: 363340
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(c(=O)n(nc1C1CCN(Cc2cnc(nc2)C)CC1)C)Cc1ccccc1
• Canonical SMILES: Cc1ncc(cn1)CN1CCC(CC1)c1nn(c(=O)n1Cc1ccccc1)C
• InChI: InChI=1S/C21H26N6O/c1-16-22-12-18(13-23-16)14-26-10-8-19(9-11-26)20-24-25(2)21(28)27(20)15-17-6-4-3-5-7-17/h3-7,12-13,19H,8-11,14-15H2,1-2H3
• InChIKey: IGKQHSDOPUFUMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-methyl-3-{1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-2-methyl-5-{1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl}-1,2,4-triazol-3-one
• 别名: 4-benzyl-2-methyl-5-{1-[(2-methylpyrimidin-5-yl)methyl]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: 0
• LogD (pH = 5.5): 0.649692
• LogD (pH = 7.4): 2.4151955
• Log P: 3.0654726
• 摩尔折射率: 109.1992 cm^3
• 极化性: 41.448696 Å^3
• 极化表面积: 64.93 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: 0
• Log P: -0.48
• LOG S: -2.86
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5