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

• ChemBase编号: 379572
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C21H26N4O/c1-4-19-20-11-8-12-23(20)13-14-24(19)15-18-16(2)22(3)25(21(18)26)17-9-6-5-7-10-17/h5-12,19H,4,13-15H2,1-3H3
• InChIKey: UXDRXJRXSVQNKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-({1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5273488
• LogD (pH = 7.4): 2.6779876
• Log P: 2.7581046
• 摩尔折射率: 105.3948 cm^3
• 极化性: 39.966656 Å^3
• 极化表面积: 31.72 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: 2
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.41
• 极化表面积: 35.1 Å^2
• 可自由旋转的化学键: 4