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

• ChemBase ID: 510111
• Molecular Formular: C15H18N6O2S
• Molecular Mass: 346.40742
• Monoisotopic Mass: 346.12119485
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1Cc2c(n(nc2)CCO)C1
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C15H18N6O2S/c1-19-10-16-18-15(19)24-14-3-2-12(23-14)8-20-7-11-6-17-21(4-5-22)13(11)9-20/h2-3,6,10,22H,4-5,7-9H2,1H3
• InChIKey: XIOPJHBOIODETF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• Synonyms: 2-[5-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394823
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.060983635
• LogD (pH = 7.4): 0.21306561
• Log P: 0.21539368
• Molar Refractivity: 104.7104 cm^3
• Polarizability: 34.55468 Å^3
• Polar Surface Area: 85.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.39
• LOG S: -1.7
• Polar Surface Area: 85.14 Å^2
• Rotatable Bonds: 6