3-(3-{furo[3,2-c]pyridin-4-yl}phenyl)-1-(pyrrolidin-3-ylmethyl)-1H-pyrazole

• ChemBase ID: 431119
• Molecular Formular: C21H20N4O
• Molecular Mass: 344.4097
• Monoisotopic Mass: 344.16371128
• SMILES: n1n(ccc1c1cc(c2c3c(occ3)ccn2)ccc1)CC1CNCC1
• Canonical SMILES: N1CCC(C1)Cn1ccc(n1)c1cccc(c1)c1nccc2c1cco2
• InChI: InChI=1S/C21H20N4O/c1-2-16(19-6-10-25(24-19)14-15-4-8-22-13-15)12-17(3-1)21-18-7-11-26-20(18)5-9-23-21/h1-3,5-7,9-12,15,22H,4,8,13-14H2
• InChIKey: OGCHGZPHGJHKKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{furo[3,2-c]pyridin-4-yl}phenyl)-1-(pyrrolidin-3-ylmethyl)-1H-pyrazole
• IUPAC Traditional name: 3-(3-{furo[3,2-c]pyridin-4-yl}phenyl)-1-(pyrrolidin-3-ylmethyl)pyrazole
• Synonyms: 4-{3-[1-(3-pyrrolidinylmethyl)-1H-pyrazol-3-yl]phenyl}furo[3,2-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13541508
• LogD (pH = 7.4): -0.038755734
• Log P: 3.1100552
• Molar Refractivity: 111.4486 cm^3
• Polarizability: 42.594917 Å^3
• Polar Surface Area: 55.88 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: 3.53
• LOG S: -3.72
• Polar Surface Area: 55.88 Å^2
• Rotatable Bonds: 4