2-chloro-N-{1-[1-(3-cyclopentylpropyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase ID: 760710
• Molecular Formular: C23H31ClN4O
• Molecular Mass: 414.97144
• Monoisotopic Mass: 414.21863931
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCC1CCCC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccccc1Cl)Nc1ccnn1C1CCN(CC1)CCCC1CCCC1
• InChI: InChI=1S/C23H31ClN4O/c24-21-10-4-3-9-20(21)23(29)26-22-11-14-25-28(22)19-12-16-27(17-13-19)15-5-8-18-6-1-2-7-18/h3-4,9-11,14,18-19H,1-2,5-8,12-13,15-17H2,(H,26,29)
• InChIKey: FRCNCAWWKBWBEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{1-[1-(3-cyclopentylpropyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC Traditional name: 2-chloro-N-{2-[1-(3-cyclopentylpropyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• Synonyms: 2-chloro-N-{1-[1-(3-cyclopentylpropyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.210011
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3318697
• LogD (pH = 7.4): 2.6805243
• Log P: 4.694031
• Molar Refractivity: 130.4271 cm^3
• Polarizability: 45.555958 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.12
• LOG S: -6.43
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7