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

• ChemBase编号: 722359
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(c2n(C(c3ncncc3)C)ccn2)c(=O)n(n(c1C)C)c1ccccc1
• Canonical SMILES: CC(n1ccnc1c1c(=O)n(n(c1C)C)c1ccccc1)c1ccncn1
• InChI: InChI=1S/C20H20N6O/c1-14(17-9-10-21-13-23-17)25-12-11-22-19(25)18-15(2)24(3)26(20(18)27)16-7-5-4-6-8-16/h4-14H,1-3H3
• InChIKey: SBRBPKZEEZQEQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-2-phenyl-4-{1-[1-(pyrimidin-4-yl)ethyl]-1H-imidazol-2-yl}-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-2-phenyl-4-{1-[1-(pyrimidin-4-yl)ethyl]imidazol-2-yl}pyrazol-3-one
• 别名: 1,5-dimethyl-2-phenyl-4-[1-(1-pyrimidin-4-ylethyl)-1H-imidazol-2-yl]-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): 1.8189402
• LogD (pH = 7.4): 1.8209833
• Log P: 1.8210095
• 摩尔折射率: 103.4462 cm^3
• 极化性: 38.781235 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.02
• LOG S: -3.15
• 极化表面积: 70.53 Å^2
• 可自由旋转的化学键: 4