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

• ChemBase编号: 363430
• 分子式: C19H17FN4O
• 平均质量: 336.3628832
• 单一同位素质量: 336.1386394
• SMILES: c12c(CN(C(=O)c3c(nccc3)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)c1cccnc1C
• InChI: InChI=1S/C19H17FN4O/c1-13-17(3-2-8-21-13)19(25)23-11-15-9-22-24(18(15)12-23)10-14-4-6-16(20)7-5-14/h2-9H,10-12H2,1H3
• InChIKey: KKVNJWDAVAETRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-2-methylpyridine
• IUPAC传统名: 3-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-2-methylpyridine
• 别名: 1-(4-fluorobenzyl)-5-[(2-methylpyridin-3-yl)carbonyl]-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8314241
• LogD (pH = 7.4): 1.8750844
• Log P: 1.8756726
• 摩尔折射率: 104.1415 cm^3
• 极化性: 34.406906 Å^3
• 极化表面积: 51.02 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: 0.78
• LOG S: -2.32
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3