4,6-dimethyl-3-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 438407
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCN(Cc2nnc[nH]2)CC1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)N1CCN(CC1)Cc1[nH]cnn1
• InChI: InChI=1S/C15H20N6O2/c1-10-7-11(2)18-14(22)13(10)15(23)21-5-3-20(4-6-21)8-12-16-9-17-19-12/h7,9H,3-6,8H2,1-2H3,(H,18,22)(H,16,17,19)
• InChIKey: WMUVBIZPZLKWAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-3-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 4,6-dimethyl-3-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazine-1-carbonyl]-1H-pyridin-2-one
• 别名: 4,6-dimethyl-3-{[4-(4H-1,2,4-triazol-3-ylmethyl)piperazin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.596837
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8167613
• LogD (pH = 7.4): -1.7482654
• Log P: -1.744214
• 摩尔折射率: 88.997 cm^3
• 极化性: 32.250137 Å^3
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.87
• LOG S: -2.07
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 3