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

• ChemBase编号: 644686
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(n2nc(cc2C)C)C1
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C20H25N5O/c1-14-10-15(2)24(21-14)18-11-23(12-18)13-19-16(3)22(4)25(20(19)26)17-8-6-5-7-9-17/h5-10,18H,11-13H2,1-4H3
• InChIKey: NXGBCSVZAUXCFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-{[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl}-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-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): 0.14085129
• LogD (pH = 7.4): 1.3871553
• Log P: 1.4912523
• 摩尔折射率: 114.7102 cm^3
• 极化性: 38.90405 Å^3
• 极化表面积: 44.61 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: 1.6
• LOG S: -3.13
• 极化表面积: 47.99 Å^2
• 可自由旋转的化学键: 4