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

• ChemBase ID: 821612
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1ccc(C(=O)C)cc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C22H21N3O3/c1-14(26)15-6-8-16(9-7-15)22(27)25-11-10-20-19(13-25)21(24-23-20)17-4-3-5-18(12-17)28-2/h3-9,12H,10-11,13H2,1-2H3,(H,23,24)
• InChIKey: GSYFCMQLDOLTBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{4-[3-(3-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl}ethanone
• Synonyms: 1-(4-{[3-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.016428
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4640534
• LogD (pH = 7.4): 2.4641342
• Log P: 2.4641354
• Molar Refractivity: 108.1575 cm^3
• Polarizability: 41.55298 Å^3
• Polar Surface Area: 75.29 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: 2.79
• LOG S: -4.32
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 4