N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 379602
• Molecular Formular: C30H33N5O2
• Molecular Mass: 495.61532
• Monoisotopic Mass: 495.26342532
• SMILES: c12c(nn(c1CCN(C2)Cc1c2c(ncc1)cccc2)Cc1ccc(cc1)OC)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)Cc1ccnc2c1cccc2)C(=O)NC1CCCC1
• InChI: InChI=1S/C30H33N5O2/c1-37-24-12-10-21(11-13-24)18-35-28-15-17-34(19-22-14-16-31-27-9-5-4-8-25(22)27)20-26(28)29(33-35)30(36)32-23-6-2-3-7-23/h4-5,8-14,16,23H,2-3,6-7,15,17-20H2,1H3,(H,32,36)
• InChIKey: LIZLOAOGUBNCHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-5-(quinolin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-cyclopentyl-1-(4-methoxybenzyl)-5-(4-quinolinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.213357
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3310478
• LogD (pH = 7.4): 3.9753842
• Log P: 4.337489
• Molar Refractivity: 156.4276 cm^3
• Polarizability: 56.631332 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.25
• LOG S: -6.61
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6