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

• ChemBase编号: 544830
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(c(nn(c1=O)Cc1cc(no1)C(C)C)C1CCNCC1)c1ccccc1
• Canonical SMILES: CC(c1noc(c1)Cn1nc(n(c1=O)c1ccccc1)C1CCNCC1)C
• InChI: InChI=1S/C20H25N5O2/c1-14(2)18-12-17(27-23-18)13-24-20(26)25(16-6-4-3-5-7-16)19(22-24)15-8-10-21-11-9-15/h3-7,12,14-15,21H,8-11,13H2,1-2H3
• InChIKey: WHIBEFXCRDUNBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-3-(piperidin-4-yl)-1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-4-phenyl-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 2-[(3-isopropylisoxazol-5-yl)methyl]-4-phenyl-5-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: 1
• LogD (pH = 5.5): -0.18920095
• LogD (pH = 7.4): 0.46421227
• Log P: 3.032942
• 摩尔折射率: 102.8932 cm^3
• 极化性: 39.2115 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.66
• 极化表面积: 77.88 Å^2
• 可自由旋转的化学键: 5