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

• ChemBase编号: 826833
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2nc(oc2)C)CCC1)c1ccccc1
• Canonical SMILES: Cc1occ(n1)CN1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C19H23N5O2/c1-14-20-16(13-26-14)12-23-10-6-7-15(11-23)18-21-22(2)19(25)24(18)17-8-4-3-5-9-17/h3-5,8-9,13,15H,6-7,10-12H2,1-2H3
• InChIKey: SYVGNEKYJSRKLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-3-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-methyl-5-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-3-yl}-4-phenyl-1,2,4-triazol-3-one
• 别名: 2-methyl-5-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-3-yl}-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): 1.0917628
• LogD (pH = 7.4): 2.0157626
• Log P: 2.0588865
• 摩尔折射率: 97.5494 cm^3
• 极化性: 37.373783 Å^3
• 极化表面积: 65.18 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: -0.19
• LOG S: -2.92
• 极化表面积: 69.09 Å^2
• 可自由旋转的化学键: 4