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

• ChemBase编号: 792572
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)c2ncoc2C)CC1)C)c1ccccc1
• Canonical SMILES: O=C(c1ncoc1C)N1CCC(CC1)Cc1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C20H23N5O3/c1-14-18(21-13-28-14)19(26)24-10-8-15(9-11-24)12-17-22-23(2)20(27)25(17)16-6-4-3-5-7-16/h3-7,13,15H,8-12H2,1-2H3
• InChIKey: CSEXIRMDQUANOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{[1-(5-methyl-1,3-oxazole-4-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-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]methyl}-4-phenyl-1,2,4-triazol-3-one
• 别名: 2-methyl-5-({1-[(5-methyl-1,3-oxazol-4-yl)carbonyl]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): 1.8290513
• LogD (pH = 7.4): 1.8290513
• Log P: 1.8290513
• 摩尔折射率: 103.4668 cm^3
• 极化性: 38.73505 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: -0.92
• LOG S: -2.5
• 极化表面积: 86.16 Å^2
• 可自由旋转的化学键: 4