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

• ChemBase编号: 402821
• 分子式: C18H16FN5O
• 平均质量: 337.3509432
• 单一同位素质量: 337.13388838
• SMILES: c12c(CN(c3c(C(=O)N)cccn3)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1ncccc1C(=O)N
• InChI: InChI=1S/C18H16FN5O/c19-14-5-3-12(4-6-14)9-24-16-11-23(10-13(16)8-22-24)18-15(17(20)25)2-1-7-21-18/h1-8H,9-11H2,(H2,20,25)
• InChIKey: NDNPDTBSAXTBPY-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}pyridine-3-carboxamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyridine-3-carboxamide
• 别名: 2-[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.724386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8785918
• LogD (pH = 7.4): 1.9976826
• Log P: 1.9994518
• 摩尔折射率: 104.4987 cm^3
• 极化性: 33.80151 Å^3
• 极化表面积: 77.04 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: 3
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.44
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4