1-{2-[3-(2-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl}-1H-pyrazole

• ChemBase ID: 610129
• Molecular Formular: C23H21N5O2
• Molecular Mass: 399.44514
• Monoisotopic Mass: 399.16952494
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(n3nccc3)cccc2)C1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1n[nH]c2c1CN(CC2)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C23H21N5O2/c1-30-21-10-5-3-8-17(21)22-18-15-27(14-11-19(18)25-26-22)23(29)16-7-2-4-9-20(16)28-13-6-12-24-28/h2-10,12-13H,11,14-15H2,1H3,(H,25,26)
• InChIKey: VYVAYASUYUCAIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(2-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl}-1H-pyrazole
• IUPAC Traditional name: 1-{2-[3-(2-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl}pyrazole
• Synonyms: 3-(2-methoxyphenyl)-5-[2-(1H-pyrazol-1-yl)benzoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7795925
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9922051
• LogD (pH = 7.4): 2.992305
• Log P: 2.9923065
• Molar Refractivity: 116.1164 cm^3
• Polarizability: 44.91603 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.05
• LOG S: -4.71
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 4