N-[(1R,3R)-3-aminocyclopentyl]-2-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 719929
• Molecular Formular: C15H18N4O
• Molecular Mass: 270.32962
• Monoisotopic Mass: 270.14806122
• SMILES: c1(C(=O)N[C@H]2C[C@H](N)CC2)c(n2nccc2)cccc1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C15H18N4O/c16-11-6-7-12(10-11)18-15(20)13-4-1-2-5-14(13)19-9-3-8-17-19/h1-5,8-9,11-12H,6-7,10,16H2,(H,18,20)/t11-,12-/m1/s1
• InChIKey: VRBBFZJQJZBJDL-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-2-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-2-(pyrazol-1-yl)benzamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-2-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.21977
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0971458
• LogD (pH = 7.4): -1.5479501
• Log P: 0.9216882
• Molar Refractivity: 78.0914 cm^3
• Polarizability: 30.247993 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: 0.98
• LOG S: -2.01
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3