N-cyclopentyl-2-{[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]amino}propanamide

• ChemBase ID: 572291
• Molecular Formular: C15H20N6O
• Molecular Mass: 300.3589
• Monoisotopic Mass: 300.16985929
• SMILES: c1(nnn[nH]1)c1c(NC(C(=O)NC2CCCC2)C)cccc1
• Canonical SMILES: O=C(C(Nc1ccccc1c1nnn[nH]1)C)NC1CCCC1
• InChI: InChI=1S/C15H20N6O/c1-10(15(22)17-11-6-2-3-7-11)16-13-9-5-4-8-12(13)14-18-20-21-19-14/h4-5,8-11,16H,2-3,6-7H2,1H3,(H,17,22)(H,18,19,20,21)
• InChIKey: LZDWTUBGFHLLKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-2-{[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]amino}propanamide
• IUPAC Traditional name: N-cyclopentyl-2-{[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]amino}propanamide
• Synonyms: N-cyclopentyl-2-{[2-(1H-tetrazol-5-yl)phenyl]amino}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2402225
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.4214919
• LogD (pH = 7.4): -0.05515277
• Log P: 1.5447669
• Molar Refractivity: 97.3246 cm^3
• Polarizability: 32.021 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.17
• LOG S: -2.39
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 5