1-[5-(furan-3-ylmethyl)-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-3-ol

• ChemBase ID: 769186
• Molecular Formular: C25H30N4O4
• Molecular Mass: 450.5301
• Monoisotopic Mass: 450.22670546
• SMILES: c1(c2c(n(n1)Cc1cc(OC)ccc1)CCN(C2)Cc1cocc1)C(=O)N1CC(O)CCC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)Cc1cocc1)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C25H30N4O4/c1-32-21-6-2-4-18(12-21)14-29-23-7-10-27(13-19-8-11-33-17-19)16-22(23)24(26-29)25(31)28-9-3-5-20(30)15-28/h2,4,6,8,11-12,17,20,30H,3,5,7,9-10,13-16H2,1H3
• InChIKey: PQKQSSSTJILPJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(furan-3-ylmethyl)-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-3-ol
• IUPAC Traditional name: 1-[5-(furan-3-ylmethyl)-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-3-ol
• Synonyms: 1-{[5-(3-furylmethyl)-1-(3-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8668
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.83496535
• LogD (pH = 7.4): 1.900931
• Log P: 1.9645165
• Molar Refractivity: 137.0067 cm^3
• Polarizability: 47.5059 Å^3
• Polar Surface Area: 83.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.89
• LOG S: -3.15
• Polar Surface Area: 83.97 Å^2
• Rotatable Bonds: 5