N-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 825104
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: N1(Cc2c(C1)cccc2)CCCNC(=O)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H24N4O/c27-22(19-9-3-6-18(14-19)15-26-13-5-11-24-26)23-10-4-12-25-16-20-7-1-2-8-21(20)17-25/h1-3,5-9,11,13-14H,4,10,12,15-17H2,(H,23,27)
• InChIKey: SQCGWDUYTTWWEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[3-(1,3-dihydroisoindol-2-yl)propyl]-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-[3-(1,3-dihydro-2H-isoindol-2-yl)propyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.925487
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4862374
• LogD (pH = 7.4): 2.214969
• Log P: 2.7542
• Molar Refractivity: 119.6008 cm^3
• Polarizability: 40.921783 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.21
• LOG S: -3.72
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7