N-(1-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methylbenzamide

• ChemBase ID: 748513
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(n(ncc1)C1CCN(CC(=O)NC2CC2)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: O=C(NC1CC1)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C21H27N5O2/c1-15-4-2-3-5-18(15)21(28)24-19-8-11-22-26(19)17-9-12-25(13-10-17)14-20(27)23-16-6-7-16/h2-5,8,11,16-17H,6-7,9-10,12-14H2,1H3,(H,23,27)(H,24,28)
• InChIKey: QUCQPCJBFOQBEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methylbenzamide
• IUPAC Traditional name: N-(2-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-methylbenzamide
• Synonyms: N-(1-{1-[2-(cyclopropylamino)-2-oxoethyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218175
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.43390405
• LogD (pH = 7.4): 1.1703488
• Log P: 1.4827905
• Molar Refractivity: 120.2552 cm^3
• Polarizability: 41.130066 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.05
• LOG S: -3.73
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6