N-(1-{1-[4-(dimethylamino)benzoyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopentanecarboxamide

• ChemBase ID: 326064
• Molecular Formular: C23H31N5O2
• Molecular Mass: 409.52454
• Monoisotopic Mass: 409.24777526
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2ccc(N(C)C)cc2)CC1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C23H31N5O2/c1-26(2)19-9-7-18(8-10-19)23(30)27-15-12-20(13-16-27)28-21(11-14-24-28)25-22(29)17-5-3-4-6-17/h7-11,14,17,20H,3-6,12-13,15-16H2,1-2H3,(H,25,29)
• InChIKey: ORRRKVAVYBHWTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441428
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6088948
• LogD (pH = 7.4): 2.612908
• Log P: 2.6129596
• Molar Refractivity: 130.5003 cm^3
• Polarizability: 44.38768 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.11
• LOG S: -6.87
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4