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

• ChemBase ID: 703770
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N1Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1cc2c(n1C)ccc(c2)OC
• InChI: InChI=1S/C18H20N4O3/c1-20-15-4-3-14(25-2)7-12(15)8-16(20)18(24)21-10-13-9-19-22(5-6-23)17(13)11-21/h3-4,7-9,23H,5-6,10-11H2,1-2H3
• InChIKey: XBBQTRYGNAFVLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(5-methoxy-1-methyl-1H-indole-2-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-(5-methoxy-1-methylindole-2-carbonyl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• Synonyms: 2-[5-[(5-methoxy-1-methyl-1H-indol-2-yl)carbonyl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4894147
• LogD (pH = 7.4): 0.4894651
• Log P: 0.48946574
• Molar Refractivity: 105.4941 cm^3
• Polarizability: 36.223057 Å^3
• Polar Surface Area: 72.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.99
• LOG S: -2.15
• Polar Surface Area: 72.52 Å^2
• Rotatable Bonds: 4