1-[3-(morpholin-4-yl)propyl]-3-[1-(propan-2-yl)-1H-pyrazol-5-yl]urea

• ChemBase ID: 483205
• Molecular Formular: C14H25N5O2
• Molecular Mass: 295.3806
• Monoisotopic Mass: 295.20082507
• SMILES: c1(n(ncc1)C(C)C)NC(=O)NCCCN1CCOCC1
• Canonical SMILES: CC(n1nccc1NC(=O)NCCCN1CCOCC1)C
• InChI: InChI=1S/C14H25N5O2/c1-12(2)19-13(4-6-16-19)17-14(20)15-5-3-7-18-8-10-21-11-9-18/h4,6,12H,3,5,7-11H2,1-2H3,(H2,15,17,20)
• InChIKey: KGBFUTAOIGCUET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(morpholin-4-yl)propyl]-3-[1-(propan-2-yl)-1H-pyrazol-5-yl]urea
• IUPAC Traditional name: 3-(2-isopropylpyrazol-3-yl)-1-[3-(morpholin-4-yl)propyl]urea
• Synonyms: N-(1-isopropyl-1H-pyrazol-5-yl)-N'-(3-morpholin-4-ylpropyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.318481
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2254504
• LogD (pH = 7.4): 0.11550816
• Log P: 0.25172457
• Molar Refractivity: 93.7775 cm^3
• Polarizability: 31.163927 Å^3
• Polar Surface Area: 71.42 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: 0.59
• LOG S: -1.86
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 6