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

• ChemBase编号: 499499
• 分子式: C18H16FN3O2
• 平均质量: 325.3369432
• 单一同位素质量: 325.12265499
• SMILES: c12c(CN(C(=O)c3c(cco3)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)c1occc1C
• InChI: InChI=1S/C18H16FN3O2/c1-12-6-7-24-17(12)18(23)21-10-14-8-20-22(16(14)11-21)9-13-2-4-15(19)5-3-13/h2-8H,9-11H2,1H3
• InChIKey: XODCKVNOQKCAEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-5-(3-methylfuran-2-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-5-(3-methylfuran-2-carbonyl)-4H,6H-pyrrolo[3,4-c]pyrazole
• 别名: 1-(4-fluorobenzyl)-5-(3-methyl-2-furoyl)-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): 2.5355945
• LogD (pH = 7.4): 2.5356424
• Log P: 2.5356429
• 摩尔折射率: 99.139 cm^3
• 极化性: 32.209385 Å^3
• 极化表面积: 51.27 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: 3
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.21
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 3