5-(3-chloro-2-fluorobenzoyl)-1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole

• ChemBase编号: 328536
• 分子式: C19H14ClF2N3O
• 平均质量: 373.7837664
• 单一同位素质量: 373.0793462
• SMILES: c12c(CN(C(=O)c3c(c(Cl)ccc3)F)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)c1cccc(c1F)Cl
• InChI: InChI=1S/C19H14ClF2N3O/c20-16-3-1-2-15(18(16)22)19(26)24-10-13-8-23-25(17(13)11-24)9-12-4-6-14(21)7-5-12/h1-8H,9-11H2
• InChIKey: ZRGOLIRFXOBMDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-chloro-2-fluorobenzoyl)-1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole
• IUPAC传统名: 5-(3-chloro-2-fluorobenzoyl)-1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazole
• 别名: 5-(3-chloro-2-fluorobenzoyl)-1-(4-fluorobenzyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.708673
• LogD (pH = 7.4): 3.708721
• Log P: 3.7087214
• 摩尔折射率: 106.7281 cm^3
• 极化性: 35.188313 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.66
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3