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

• ChemBase ID: 525901
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: c1(n(nc(c1)C)C1CCCC1)NC(=O)N1Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)Nc1cc(nn1C1CCCC1)C
• InChI: InChI=1S/C17H24N6O2/c1-12-8-16(23(20-12)14-4-2-3-5-14)19-17(25)21-10-13-9-18-22(6-7-24)15(13)11-21/h8-9,14,24H,2-7,10-11H2,1H3,(H,19,25)
• InChIKey: UNWCKOICAQXQII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.159852
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4608938
• LogD (pH = 7.4): 0.4614378
• Log P: 0.46144548
• Molar Refractivity: 116.7929 cm^3
• Polarizability: 35.100815 Å^3
• Polar Surface Area: 88.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.19
• LOG S: -3.18
• Polar Surface Area: 88.21 Å^2
• Rotatable Bonds: 4