(3-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-oxopropyl)urea

• ChemBase ID: 320929
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CCNC(=O)N)CC1)c1cc(ccc1)C
• Canonical SMILES: NC(=O)NCCC(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C19H25N5O2/c1-13-3-2-4-15(11-13)16-12-22-23-18(16)14-6-9-24(10-7-14)17(25)5-8-21-19(20)26/h2-4,11-12,14H,5-10H2,1H3,(H,22,23)(H3,20,21,26)
• InChIKey: IUCQNBSAQYBMKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-oxopropyl)urea
• IUPAC Traditional name: 3-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-3-oxopropylurea
• Synonyms: N-(3-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-oxopropyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.241038
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.7932486
• LogD (pH = 7.4): 0.7933142
• Log P: 0.7933151
• Molar Refractivity: 101.0438 cm^3
• Polarizability: 39.24282 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.65
• LOG S: -3.2
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 5