6-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 489751
• 分子式: C18H16FN5O2
• 平均质量: 353.3503432
• 单一同位素质量: 353.128803
• SMILES: c12c(CN(C(=O)c3nn(c(=O)cc3)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C18H16FN5O2/c1-22-17(25)7-6-15(21-22)18(26)23-10-13-8-20-24(16(13)11-23)9-12-2-4-14(19)5-3-12/h2-8H,9-11H2,1H3
• InChIKey: APVPMKVAEHJGLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-2-methylpyridazin-3-one
• 别名: 6-{[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]carbonyl}-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2174704
• LogD (pH = 7.4): 1.2175182
• Log P: 1.2175188
• 摩尔折射率: 105.5217 cm^3
• 极化性: 34.39964 Å^3
• 极化表面积: 70.8 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: -0.79
• LOG S: -2.41
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 3