N-[(2-chlorophenyl)methyl]-3-{1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}propanamide

• ChemBase ID: 401953
• Molecular Formular: C24H33ClN4O2
• Molecular Mass: 444.99742
• Monoisotopic Mass: 444.229204
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC(C1)CCC(=O)NCc1ccccc1Cl)C(C)C
• InChI: InChI=1S/C24H33ClN4O2/c1-4-29-22(14-21(27-29)17(2)3)24(31)28-13-7-8-18(16-28)11-12-23(30)26-15-19-9-5-6-10-20(19)25/h5-6,9-10,14,17-18H,4,7-8,11-13,15-16H2,1-3H3,(H,26,30)
• InChIKey: BBRXNDUQOFFYEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-3-{1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-3-[1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(2-chlorobenzyl)-3-{1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.55612
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8802161
• LogD (pH = 7.4): 3.8802845
• Log P: 3.8802855
• Molar Refractivity: 135.8695 cm^3
• Polarizability: 47.54649 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.64
• LOG S: -6.91
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6