2-{5-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol

• ChemBase ID: 771555
• Molecular Formular: C16H17N5O3
• Molecular Mass: 327.33788
• Monoisotopic Mass: 327.13313943
• SMILES: c1(C(=O)N2Cc3c(C2)cnn3CCO)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C16H17N5O3/c1-10-2-3-15(24-10)12-6-13(19-18-12)16(23)20-8-11-7-17-21(4-5-22)14(11)9-20/h2-3,6-7,22H,4-5,8-9H2,1H3,(H,18,19)
• InChIKey: AXIWKCJLOOYRLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.655248
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.07858201
• LogD (pH = 7.4): -0.10112697
• Log P: -0.0782334
• Molar Refractivity: 99.0399 cm^3
• Polarizability: 33.178654 Å^3
• Polar Surface Area: 100.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.28
• LOG S: -1.8
• Polar Surface Area: 100.18 Å^2
• Rotatable Bonds: 4