N-[3-(2-methoxyphenyl)propyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 444122
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: n1(nccc1)Cc1cc(C(=O)NCCCc2c(OC)cccc2)ccc1
• Canonical SMILES: COc1ccccc1CCCNC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C21H23N3O2/c1-26-20-11-3-2-8-18(20)10-5-12-22-21(25)19-9-4-7-17(15-19)16-24-14-6-13-23-24/h2-4,6-9,11,13-15H,5,10,12,16H2,1H3,(H,22,25)
• InChIKey: UMJHZLJJDJTAEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-methoxyphenyl)propyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[3-(2-methoxyphenyl)propyl]-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-[3-(2-methoxyphenyl)propyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.925988
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4998035
• LogD (pH = 7.4): 3.4999256
• Log P: 3.499927
• Molar Refractivity: 113.9809 cm^3
• Polarizability: 38.95646 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.96
• LOG S: -4.28
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 8