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

• ChemBase编号: 539284
• 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(cc(cc3)F)Cl)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)c1ccc(cc1Cl)F
• InChI: InChI=1S/C19H14ClF2N3O/c20-17-7-15(22)5-6-16(17)19(26)24-10-13-8-23-25(18(13)11-24)9-12-1-3-14(21)4-2-12/h1-8H,9-11H2
• InChIKey: KOBHVUHJOXGDTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-fluorobenzoyl)-1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole
• IUPAC传统名: 5-(2-chloro-4-fluorobenzoyl)-1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazole
• 别名: 5-(2-chloro-4-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: 35.179924 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: 2.38
• LOG S: -3.96
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3