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

• ChemBase编号: 858346
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(Cc1cc(no1)C(C)C)C
• Canonical SMILES: CN(Cc1c(C)n(n(c1=O)c1ccccc1)C)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C20H26N4O2/c1-14(2)19-11-17(26-21-19)12-22(4)13-18-15(3)23(5)24(20(18)25)16-9-7-6-8-10-16/h6-11,14H,12-13H2,1-5H3
• InChIKey: FJCHDRHOKOQLKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6546036
• LogD (pH = 7.4): 2.1845403
• Log P: 2.4264097
• 摩尔折射率: 104.0004 cm^3
• 极化性: 38.963318 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.4
• 极化表面积: 56.2 Å^2
• 可自由旋转的化学键: 6