3-(1-methyl-1H-pyrrol-2-yl)-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 596980
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCC1(N2CCOCC2)CCCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C20H29N5O2/c1-24-9-5-6-18(24)16-14-17(23-22-16)19(26)21-15-20(7-3-2-4-8-20)25-10-12-27-13-11-25/h5-6,9,14H,2-4,7-8,10-13,15H2,1H3,(H,21,26)(H,22,23)
• InChIKey: UUPBBHRIQDDALV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrrol-2-yl)-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(1-methylpyrrol-2-yl)-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-2H-pyrazole-3-carboxamide
• Synonyms: 3-(1-methyl-1H-pyrrol-2-yl)-N-{[1-(4-morpholinyl)cyclohexyl]methyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.378514
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.40353844
• LogD (pH = 7.4): 1.8555032
• Log P: 2.0515676
• Molar Refractivity: 105.8926 cm^3
• Polarizability: 41.405388 Å^3
• Polar Surface Area: 75.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.73
• LOG S: -2.53
• Polar Surface Area: 75.18 Å^2
• Rotatable Bonds: 5