2-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-6-methylpyridine-3-carboxylic acid

• ChemBase编号: 335931
• 分子式: C19H17FN4O2
• 平均质量: 352.3622832
• 单一同位素质量: 352.13355402
• SMILES: c12c(CN(c3c(C(=O)O)ccc(n3)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1nc(C)ccc1C(=O)O
• InChI: InChI=1S/C19H17FN4O2/c1-12-2-7-16(19(25)26)18(22-12)23-10-14-8-21-24(17(14)11-23)9-13-3-5-15(20)6-4-13/h2-8H,9-11H2,1H3,(H,25,26)
• InChIKey: YWUAQIZCJHXYPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-6-methylpyridine-3-carboxylic acid
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-6-methylpyridine-3-carboxylic acid
• 别名: 2-[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]-6-methylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.6534212
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.81903374
• LogD (pH = 7.4): 0.37434864
• Log P: 0.82678366
• 摩尔折射率: 107.268 cm^3
• 极化性: 35.071453 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.16
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4