2-[5-(1,5-dimethyl-1H-pyrrole-2-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol

• ChemBase ID: 423698
• Molecular Formular: C14H18N4O2
• Molecular Mass: 274.31832
• Monoisotopic Mass: 274.14297584
• SMILES: N1(C(=O)c2n(c(cc2)C)C)Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1ccc(n1C)C
• InChI: InChI=1S/C14H18N4O2/c1-10-3-4-12(16(10)2)14(20)17-8-11-7-15-18(5-6-19)13(11)9-17/h3-4,7,19H,5-6,8-9H2,1-2H3
• InChIKey: SOZWYGCLKXESSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(1,5-dimethyl-1H-pyrrole-2-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-(1,5-dimethylpyrrole-2-carbonyl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• Synonyms: 2-[5-[(1,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394794
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.17223062
• LogD (pH = 7.4): -0.17218019
• Log P: -0.17217955
• Molar Refractivity: 87.8529 cm^3
• Polarizability: 28.006731 Å^3
• Polar Surface Area: 63.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -1.77
• LOG S: -1.0
• Polar Surface Area: 63.29 Å^2
• Rotatable Bonds: 3