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

• ChemBase编号: 713596
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: c12c(CN(C2)c2cc(C(=O)NC(C)C)ncc2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: CC(NC(=O)c1nccc(c1)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H22FN5O/c1-14(2)25-21(28)19-9-18(7-8-23-19)26-12-16-10-24-27(20(16)13-26)11-15-3-5-17(22)6-4-15/h3-10,14H,11-13H2,1-2H3,(H,25,28)
• InChIKey: KELPODPMNFTTDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-N-(propan-2-yl)pyridine-2-carboxamide
• IUPAC传统名: 4-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-N-isopropylpyridine-2-carboxamide
• 别名: 4-[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]-N-isopropyl-2-pyridinecarboxamide

理论计算性质

Provided by Chembridge

• Log P: -0.02
• LOG S: -3.26
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 117.8773 cm^3
• 极化性: 39.304302 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.686813
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7344296
• LogD (pH = 7.4): 2.7871835
• Log P: 2.7879035