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

• ChemBase编号: 728551
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(C1)c1cnccc1
• Canonical SMILES: Cc1n(C)n(c(=O)c1CN1CC(C1)c1cccnc1)c1ccccc1
• InChI: InChI=1S/C20H22N4O/c1-15-19(14-23-12-17(13-23)16-7-6-10-21-11-16)20(25)24(22(15)2)18-8-4-3-5-9-18/h3-11,17H,12-14H2,1-2H3
• InChIKey: FJMKYYAWJTWHED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-2-phenyl-4-{[3-(pyridin-3-yl)azetidin-1-yl]methyl}-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-2-phenyl-4-{[3-(pyridin-3-yl)azetidin-1-yl]methyl}pyrazol-3-one
• 别名: 1,5-dimethyl-2-phenyl-4-[(3-pyridin-3-ylazetidin-1-yl)methyl]-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): -1.1888895
• LogD (pH = 7.4): 0.58990264
• Log P: 1.3263876
• 摩尔折射率: 99.5263 cm^3
• 极化性: 37.6799 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 0.95
• LOG S: -1.15
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4