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

• ChemBase编号: 407937
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CCC(c2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)C1CCN(CC1)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C20H25N5O2/c1-14-18(20(26)25(23(14)3)17-7-5-4-6-8-17)13-24-11-9-16(10-12-24)19-21-15(2)27-22-19/h4-8,16H,9-13H2,1-3H3
• InChIKey: QERPMJGWCBHJGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-4-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}-2-phenylpyrazol-3-one
• 别名: 1,5-dimethyl-4-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.65999675
• LogD (pH = 7.4): 1.1314656
• Log P: 2.026694
• 摩尔折射率: 105.7528 cm^3
• 极化性: 39.138474 Å^3
• 极化表面积: 65.71 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: 0.98
• LOG S: -2.72
• 极化表面积: 69.09 Å^2
• 可自由旋转的化学键: 4