2-{5-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol

• ChemBase ID: 425289
• Molecular Formular: C16H18ClN5O
• Molecular Mass: 331.80002
• Monoisotopic Mass: 331.1199879
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1Cc2c(n(nc2)CCO)C1
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C16H18ClN5O/c1-20-14-4-2-3-12(17)16(14)13(19-20)9-21-8-11-7-18-22(5-6-23)15(11)10-21/h2-4,7,23H,5-6,8-10H2,1H3
• InChIKey: LWKDFONZRYWDCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[(4-chloro-1-methylindazol-3-yl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethanol
• Synonyms: 2-[5-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394823
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1205808
• LogD (pH = 7.4): 1.1795506
• Log P: 1.1803566
• Molar Refractivity: 112.3548 cm^3
• Polarizability: 35.217606 Å^3
• Polar Surface Area: 59.11 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: 0.5
• LOG S: -1.04
• Polar Surface Area: 59.11 Å^2
• Rotatable Bonds: 4