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

• ChemBase编号: 330491
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2nc(oc2)C(C)C)CC1)c1ccccc1
• Canonical SMILES: CC(c1occ(n1)CN1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C20H25N5O2/c1-14(2)19-21-16(13-27-19)12-24-10-8-15(9-11-24)18-22-23-20(26)25(18)17-6-4-3-5-7-17/h3-7,13-15H,8-12H2,1-2H3,(H,23,26)
• InChIKey: HDCGQLAIPLFNNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-3-(1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-{1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.636432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1820673
• LogD (pH = 7.4): 2.6907656
• Log P: 2.922825
• 摩尔折射率: 102.0081 cm^3
• 极化性: 39.21084 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: 0.83
• LOG S: -2.59
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 5