1-[(2-methoxyphenyl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 501492
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: N1(C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCCC1C(=O)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C22H24N4O2/c1-28-21-11-3-2-7-17(21)16-25-13-5-10-20(25)22(27)24-18-8-4-9-19(15-18)26-14-6-12-23-26/h2-4,6-9,11-12,14-15,20H,5,10,13,16H2,1H3,(H,24,27)
• InChIKey: LSQJNZATIPPUTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methoxyphenyl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-[(2-methoxyphenyl)methyl]-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(2-methoxybenzyl)-N-[3-(1H-pyrazol-1-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.167692
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.555479
• LogD (pH = 7.4): 3.110192
• Log P: 3.3728287
• Molar Refractivity: 111.0738 cm^3
• Polarizability: 42.565704 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.91
• LOG S: -4.32
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5