5-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole

• ChemBase编号: 652704
• 分子式: C21H18FN3O3
• 平均质量: 379.3843232
• 单一同位素质量: 379.13321967
• SMILES: c12c(CN(C(=O)C3Oc4c(OC3)cccc4)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C21H18FN3O3/c22-16-7-5-14(6-8-16)10-25-17-12-24(11-15(17)9-23-25)21(26)20-13-27-18-3-1-2-4-19(18)28-20/h1-9,20H,10-13H2
• InChIKey: ZLBQHHRZXIPXBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.60696
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5074158
• LogD (pH = 7.4): 2.5074608
• Log P: 2.5074642
• 摩尔折射率: 111.238 cm^3
• 极化性: 38.08828 Å^3
• 极化表面积: 56.59 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: 2.14
• LOG S: -3.79
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3