1-[(4-fluorophenyl)methyl]-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole

• ChemBase编号: 689031
• 分子式: C19H19FN6O
• 平均质量: 366.3921632
• 单一同位素质量: 366.16043748
• SMILES: c12c(CN(C(=O)C3c4nc[nH]c4CCN3)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C19H19FN6O/c20-14-3-1-12(2-4-14)8-26-16-10-25(9-13(16)7-24-26)19(27)18-17-15(5-6-21-18)22-11-23-17/h1-4,7,11,18,21H,5-6,8-10H2,(H,22,23)
• InChIKey: XZIAGZVOPIERII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-4H,6H-pyrrolo[3,4-c]pyrazole
• 别名: 4-{[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.888792
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7164597
• LogD (pH = 7.4): 0.4455772
• Log P: 0.5512489
• 摩尔折射率: 109.4089 cm^3
• 极化性: 36.837063 Å^3
• 极化表面积: 78.84 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: 2
• Log P: -0.48
• LOG S: -2.77
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 3