2-chloro-N-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase ID: 817057
• Molecular Formular: C24H25ClN4O2
• Molecular Mass: 436.9339
• Monoisotopic Mass: 436.16660374
• SMILES: c1(n(ncc1)C1CCN(Cc2cc3c(OCC3)cc2)CC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccccc1Cl)Nc1ccnn1C1CCN(CC1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C24H25ClN4O2/c25-21-4-2-1-3-20(21)24(30)27-23-7-11-26-29(23)19-8-12-28(13-9-19)16-17-5-6-22-18(15-17)10-14-31-22/h1-7,11,15,19H,8-10,12-14,16H2,(H,27,30)
• InChIKey: RQYLKHPNZXTINU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.209946
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0313573
• LogD (pH = 7.4): 2.7967963
• Log P: 3.8198228
• Molar Refractivity: 134.3895 cm^3
• Polarizability: 46.54122 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.98
• LOG S: -5.84
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5