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

• ChemBase ID: 580176
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCn1cccc1)COc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)COc1ccccc1)CCn1cccc1
• InChI: InChI=1S/C20H22N4O2/c25-20(9-12-23-10-4-5-11-23)24-13-8-18-17(14-24)19(22-21-18)15-26-16-6-2-1-3-7-16/h1-7,10-11H,8-9,12-15H2,(H,21,22)
• InChIKey: DLCBAMSHNYPJNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.231708
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.040314
• LogD (pH = 7.4): 2.0403242
• Log P: 2.0403306
• Molar Refractivity: 100.2642 cm^3
• Polarizability: 38.070175 Å^3
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.8
• LOG S: -3.29
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 6