N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide

• ChemBase ID: 702447
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: n1(nc(cc1C)C)c1c(NC(=O)N2Cc3c(C2)cnn3CCO)cccc1
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)Nc1ccccc1n1nc(cc1C)C
• InChI: InChI=1S/C19H22N6O2/c1-13-9-14(2)25(22-13)17-6-4-3-5-16(17)21-19(27)23-11-15-10-20-24(7-8-26)18(15)12-23/h3-6,9-10,26H,7-8,11-12H2,1-2H3,(H,21,27)
• InChIKey: YRHIHUAMNGTVHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 88.21 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 0.87
• LOG S: -2.62

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.428768
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8736521
• LogD (pH = 7.4): 0.87495184
• Log P: 0.87497234
• Molar Refractivity: 115.7344 cm^3
• Polarizability: 38.68873 Å^3
• Polar Surface Area: 88.21 Å^2