4-{[4-(furan-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-3-(4-methoxyphenyl)-1H-pyrazole

• ChemBase ID: 568775
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: N1(C(c2c([nH]cn2)CC1)c1occc1)Cc1c(n[nH]c1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCc2c(C1c1ccco1)nc[nH]2
• InChI: InChI=1S/C21H21N5O2/c1-27-16-6-4-14(5-7-16)19-15(11-24-25-19)12-26-9-8-17-20(23-13-22-17)21(26)18-3-2-10-28-18/h2-7,10-11,13,21H,8-9,12H2,1H3,(H,22,23)(H,24,25)
• InChIKey: VEEHGWMWRFCVLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(furan-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-3-(4-methoxyphenyl)-1H-pyrazole
• IUPAC Traditional name: 4-{[4-(furan-2-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-3-(4-methoxyphenyl)-1H-pyrazole
• Synonyms: 4-(2-furyl)-5-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.902961
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4422928
• LogD (pH = 7.4): 2.4364812
• Log P: 2.5095701
• Molar Refractivity: 106.607 cm^3
• Polarizability: 41.54042 Å^3
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.4
• LOG S: -2.12
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 5