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

• ChemBase编号: 852953
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)c2ocnc2)CC1)C)Cc1ccccc1
• Canonical SMILES: O=C(c1cnco1)N1CCC(CC1)c1nn(c(=O)n1Cc1ccccc1)C
• InChI: InChI=1S/C19H21N5O3/c1-22-19(26)24(12-14-5-3-2-4-6-14)17(21-22)15-7-9-23(10-8-15)18(25)16-11-20-13-27-16/h2-6,11,13,15H,7-10,12H2,1H3
• InChIKey: DILFBXBLPRESPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0415537
• LogD (pH = 7.4): 1.041554
• Log P: 1.041554
• 摩尔折射率: 98.8265 cm^3
• 极化性: 36.989624 Å^3
• 极化表面积: 82.25 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: 5
• 质子供体: 0
• Log P: -1.63
• LOG S: -1.8
• 极化表面积: 86.16 Å^2
• 可自由旋转的化学键: 4