N-cyclopentyl-N'-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}butanediamide

• ChemBase ID: 861066
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: n1(nccc1)Cc1c(CNC(=O)CCC(=O)NC2CCCC2)cccc1
• Canonical SMILES: O=C(NCc1ccccc1Cn1cccn1)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C20H26N4O2/c25-19(10-11-20(26)23-18-8-3-4-9-18)21-14-16-6-1-2-7-17(16)15-24-13-5-12-22-24/h1-2,5-7,12-13,18H,3-4,8-11,14-15H2,(H,21,25)(H,23,26)
• InChIKey: IBGMUWYPWLZCKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N'-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}butanediamide
• IUPAC Traditional name: N-cyclopentyl-N'-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}succinamide
• Synonyms: N-cyclopentyl-N'-[2-(1H-pyrazol-1-ylmethyl)benzyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.257894
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6663688
• LogD (pH = 7.4): 1.6664906
• Log P: 1.6664921
• Molar Refractivity: 111.5166 cm^3
• Polarizability: 38.591747 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.77
• LOG S: -3.3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 8