3-methyl-3-[3-(oxolan-2-yl)propyl]-1-[3-(1H-pyrazol-5-yl)phenyl]urea

• ChemBase ID: 481415
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: C(=O)(Nc1cc(c2[nH]ncc2)ccc1)N(CCCC1OCCC1)C
• Canonical SMILES: O=C(N(CCCC1CCCO1)C)Nc1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C18H24N4O2/c1-22(11-3-7-16-8-4-12-24-16)18(23)20-15-6-2-5-14(13-15)17-9-10-19-21-17/h2,5-6,9-10,13,16H,3-4,7-8,11-12H2,1H3,(H,19,21)(H,20,23)
• InChIKey: IVRKXKKVFKPZQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-[3-(oxolan-2-yl)propyl]-1-[3-(1H-pyrazol-5-yl)phenyl]urea
• IUPAC Traditional name: 3-methyl-3-[3-(oxolan-2-yl)propyl]-1-[3-(2H-pyrazol-3-yl)phenyl]urea
• Synonyms: N-methyl-N'-[3-(1H-pyrazol-5-yl)phenyl]-N-[3-(tetrahydrofuran-2-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.916268
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1919277
• LogD (pH = 7.4): 2.1920698
• Log P: 2.1920848
• Molar Refractivity: 95.8569 cm^3
• Polarizability: 36.944458 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.75
• LOG S: -3.09
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6