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

• ChemBase编号: 595784
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)c2ocnc2)CC1)C)c1ccccc1
• Canonical SMILES: O=C(c1cnco1)N1CCC(CC1)Cc1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C19H21N5O3/c1-22-19(26)24(15-5-3-2-4-6-15)17(21-22)11-14-7-9-23(10-8-14)18(25)16-12-20-13-27-16/h2-6,12-14H,7-11H2,1H3
• InChIKey: XKGSFNPEQXUSTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{[1-(1,3-oxazole-5-carbonyl)piperidin-4-yl]methyl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-methyl-5-{[1-(1,3-oxazole-5-carbonyl)piperidin-4-yl]methyl}-4-phenyl-1,2,4-triazol-3-one
• 别名: 2-methyl-5-{[1-(1,3-oxazol-5-ylcarbonyl)piperidin-4-yl]methyl}-4-phenyl-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): 1.1636406
• LogD (pH = 7.4): 1.1636407
• Log P: 1.1636407
• 摩尔折射率: 98.5666 cm^3
• 极化性: 36.97574 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: -1.38
• LOG S: -2.01
• 极化表面积: 86.16 Å^2
• 可自由旋转的化学键: 4