1-(morpholin-2-ylmethyl)-3-[4-(1H-pyrazol-1-yl)phenyl]urea

• ChemBase ID: 707052
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: n1(nccc1)c1ccc(NC(=O)NCC2OCCNC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1cccn1)NCC1CNCCO1
• InChI: InChI=1S/C15H19N5O2/c21-15(17-11-14-10-16-7-9-22-14)19-12-2-4-13(5-3-12)20-8-1-6-18-20/h1-6,8,14,16H,7,9-11H2,(H2,17,19,21)
• InChIKey: BIJXCBFEKLBVTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(morpholin-2-ylmethyl)-3-[4-(1H-pyrazol-1-yl)phenyl]urea
• IUPAC Traditional name: 1-(morpholin-2-ylmethyl)-3-[4-(pyrazol-1-yl)phenyl]urea
• Synonyms: N-(morpholin-2-ylmethyl)-N'-[4-(1H-pyrazol-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.756708
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0376382
• LogD (pH = 7.4): -0.32839778
• Log P: 0.6637684
• Molar Refractivity: 84.3252 cm^3
• Polarizability: 32.27762 Å^3
• Polar Surface Area: 80.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.1
• LOG S: -2.62
• Polar Surface Area: 80.21 Å^2
• Rotatable Bonds: 4