3-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1-[4-(1H-pyrazol-5-yl)phenyl]urea

• ChemBase ID: 753515
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: C(=O)(Nc1ccc(c2[nH]ncc2)cc1)NCC1(N2CCOCC2)CCCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1ccn[nH]1)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C21H29N5O2/c27-20(24-18-6-4-17(5-7-18)19-8-11-23-25-19)22-16-21(9-2-1-3-10-21)26-12-14-28-15-13-26/h4-8,11H,1-3,9-10,12-16H2,(H,23,25)(H2,22,24,27)
• InChIKey: BJQOXXCETSBGOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1-[4-(1H-pyrazol-5-yl)phenyl]urea
• IUPAC Traditional name: 3-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1-[4-(2H-pyrazol-3-yl)phenyl]urea
• Synonyms: N-[(1-morpholin-4-ylcyclohexyl)methyl]-N'-[4-(1H-pyrazol-5-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.074947
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.60324496
• LogD (pH = 7.4): 2.196032
• Log P: 2.4956806
• Molar Refractivity: 111.1929 cm^3
• Polarizability: 43.267365 Å^3
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.88
• LOG S: -4.46
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 5