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

• ChemBase编号: 395291
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1C(c2c(onc2C)C)CCC1
• Canonical SMILES: Cc1onc(c1C1CCCN1Cc1c(=O)n(n(c1C)C)c1ccccc1)C
• InChI: InChI=1S/C21H26N4O2/c1-14-20(16(3)27-22-14)19-11-8-12-24(19)13-18-15(2)23(4)25(21(18)26)17-9-6-5-7-10-17/h5-7,9-10,19H,8,11-13H2,1-4H3
• InChIKey: HGQXUYIWQHDOMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-{[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]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): -0.9181659
• LogD (pH = 7.4): 0.8386949
• Log P: 1.9280123
• 摩尔折射率: 107.2824 cm^3
• 极化性: 39.999462 Å^3
• 极化表面积: 52.82 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: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.31
• 极化表面积: 56.2 Å^2
• 可自由旋转的化学键: 4