N-[(1R,3R)-3-aminocyclopentyl]-3-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 601682
• Molecular Formular: C15H18N4O
• Molecular Mass: 270.32962
• Monoisotopic Mass: 270.14806122
• SMILES: n1(nccc1)c1cc(C(=O)N[C@H]2C[C@H](N)CC2)ccc1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C15H18N4O/c16-12-5-6-13(10-12)18-15(20)11-3-1-4-14(9-11)19-8-2-7-17-19/h1-4,7-9,12-13H,5-6,10,16H2,(H,18,20)/t12-,13-/m1/s1
• InChIKey: ZTMVENKSKVUFGS-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-3-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-3-(pyrazol-1-yl)benzamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-3-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.25767
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0971467
• LogD (pH = 7.4): -1.5479501
• Log P: 0.9216882
• Molar Refractivity: 78.0914 cm^3
• Polarizability: 30.243067 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.56
• LOG S: -1.65
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3