N-(1-carbamoylcyclopentyl)-4-(1H-pyrazol-3-yl)benzamide

• ChemBase ID: 465232
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: C(=O)(NC1(C(=O)N)CCCC1)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)NC1(CCCC1)C(=O)N
• InChI: InChI=1S/C16H18N4O2/c17-15(22)16(8-1-2-9-16)19-14(21)12-5-3-11(4-6-12)13-7-10-18-20-13/h3-7,10H,1-2,8-9H2,(H2,17,22)(H,18,20)(H,19,21)
• InChIKey: DUBILNXOHOMADR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-carbamoylcyclopentyl)-4-(1H-pyrazol-3-yl)benzamide
• IUPAC Traditional name: N-(1-carbamoylcyclopentyl)-4-(1H-pyrazol-3-yl)benzamide
• Synonyms: N-[1-(aminocarbonyl)cyclopentyl]-4-(1H-pyrazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.429776
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6385627
• LogD (pH = 7.4): 1.6387097
• Log P: 1.6387116
• Molar Refractivity: 82.8445 cm^3
• Polarizability: 32.442364 Å^3
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.42
• LOG S: -1.74
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 4