1-{1-[(3-methoxyphenyl)methyl]-5-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol

• ChemBase ID: 673807
• Molecular Formular: C23H32N4O3
• Molecular Mass: 412.52518
• Monoisotopic Mass: 412.2474409
• SMILES: c1(c2c(n(n1)Cc1cc(OC)ccc1)CCN(C2)C(C)C)C(=O)N1CC(O)CCC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)C(C)C)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C23H32N4O3/c1-16(2)25-11-9-21-20(15-25)22(23(29)26-10-5-7-18(28)14-26)24-27(21)13-17-6-4-8-19(12-17)30-3/h4,6,8,12,16,18,28H,5,7,9-11,13-15H2,1-3H3
• InChIKey: DYSPBVXOAGEKOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(3-methoxyphenyl)methyl]-5-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• IUPAC Traditional name: 1-{5-isopropyl-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• Synonyms: 1-{[5-isopropyl-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): -0.13182795
• LogD (pH = 7.4): 1.511165
• Log P: 1.8731809
• Molar Refractivity: 129.0481 cm^3
• Polarizability: 44.71865 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.78
• LOG S: -3.18
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 3