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

• ChemBase编号: 710850
• 分子式: C21H18FN5O
• 平均质量: 375.3989232
• 单一同位素质量: 375.14953844
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1Cc2c(C1)cnn2Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)c1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C21H18FN5O/c1-14-2-7-20-24-18(12-25(20)9-14)21(28)26-11-16-8-23-27(19(16)13-26)10-15-3-5-17(22)6-4-15/h2-9,12H,10-11,13H2,1H3
• InChIKey: DRBAILTYIBERFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6386285
• LogD (pH = 7.4): 2.6474366
• Log P: 2.64755
• 摩尔折射率: 116.2545 cm^3
• 极化性: 38.27268 Å^3
• 极化表面积: 55.43 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: 1.49
• LOG S: -3.21
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 3