1-[3-(2-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(1H-pyrrol-1-yl)propan-1-one

• ChemBase ID: 378953
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCn1cccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1n[nH]c2c1CN(CC2)C(=O)CCn1cccc1
• InChI: InChI=1S/C20H22N4O2/c1-26-18-7-3-2-6-15(18)20-16-14-24(13-8-17(16)21-22-20)19(25)9-12-23-10-4-5-11-23/h2-7,10-11H,8-9,12-14H2,1H3,(H,21,22)
• InChIKey: IPZOKYWKXCMOSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(1H-pyrrol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(2-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(pyrrol-1-yl)propan-1-one
• Synonyms: 3-(2-methoxyphenyl)-5-[3-(1H-pyrrol-1-yl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.779745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2674162
• LogD (pH = 7.4): 2.2674606
• Log P: 2.2674613
• Molar Refractivity: 100.938 cm^3
• Polarizability: 39.435764 Å^3
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.68
• LOG S: -3.19
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 5