2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[4-(3-fluorobenzoyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 440719
• 分子式: C25H24FN5O3
• 平均质量: 461.4881632
• 单一同位素质量: 461.18631787
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)c2cc(F)ccc2)CC1)Cc1c(n(nc1)C)C
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cnn(c1C)C
• InChI: InChI=1S/C25H24FN5O3/c1-16-18(14-27-28(16)2)15-31-24(33)20-7-4-8-21(22(20)25(31)34)29-9-11-30(12-10-29)23(32)17-5-3-6-19(26)13-17/h3-8,13-14H,9-12,15H2,1-2H3
• InChIKey: GBWXRSFEEAOBII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[4-(3-fluorobenzoyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(3-fluorobenzoyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[4-(3-fluorobenzoyl)-1-piperazinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4476898
• LogD (pH = 7.4): 2.4479249
• Log P: 2.4479277
• 摩尔折射率: 138.514 cm^3
• 极化性: 45.83396 Å^3
• 极化表面积: 78.75 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: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -5.9
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 4