3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-1-[3-(1H-pyrazol-1-yl)phenyl]urea

• ChemBase ID: 587677
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: n1(nccc1)c1cc(NC(=O)NCC2CN(CC2)CCCOC)ccc1
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H27N5O2/c1-26-12-4-9-23-11-7-16(15-23)14-20-19(25)22-17-5-2-6-18(13-17)24-10-3-8-21-24/h2-3,5-6,8,10,13,16H,4,7,9,11-12,14-15H2,1H3,(H2,20,22,25)
• InChIKey: ARSLEHSRMAJSNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-1-[3-(1H-pyrazol-1-yl)phenyl]urea
• IUPAC Traditional name: 3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-1-[3-(pyrazol-1-yl)phenyl]urea
• Synonyms: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-N'-[3-(1H-pyrazol-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): -2.0861702
• LogD (pH = 7.4): -0.7588696
• Log P: 1.2842844
• Molar Refractivity: 104.3343 cm^3
• Polarizability: 39.641388 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.334164
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 2
• Log P: 1.67
• LOG S: -3.23
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4