1-{5-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol

• ChemBase ID: 411471
• Molecular Formular: C27H36N6O3
• Molecular Mass: 492.61314
• Monoisotopic Mass: 492.28488904
• SMILES: c1(c2c(n(n1)Cc1cc(OC)ccc1)CCN(C2)Cc1c(nn(c1)CC)C)C(=O)N1CC(O)CCC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)Cc1cn(nc1C)CC)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C27H36N6O3/c1-4-32-16-21(19(2)28-32)15-30-12-10-25-24(18-30)26(27(35)31-11-6-8-22(34)17-31)29-33(25)14-20-7-5-9-23(13-20)36-3/h5,7,9,13,16,22,34H,4,6,8,10-12,14-15,17-18H2,1-3H3
• InChIKey: OKNLOUQDPXACEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• IUPAC Traditional name: 1-{5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• Synonyms: 1-{[5-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-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: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5531493
• LogD (pH = 7.4): 1.667735
• Log P: 1.7403092
• Molar Refractivity: 162.7368 cm^3
• Polarizability: 52.80596 Å^3
• Polar Surface Area: 88.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.57
• LOG S: -4.53
• Polar Surface Area: 88.65 Å^2
• Rotatable Bonds: 5