3-[3-(4-methylpiperazin-1-yl)propyl]-1-[3-(1H-pyrazol-5-yl)phenyl]urea

• ChemBase ID: 575057
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: c1([nH]ncc1)c1cc(NC(=O)NCCCN2CCN(CC2)C)ccc1
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)Nc1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C18H26N6O/c1-23-10-12-24(13-11-23)9-3-7-19-18(25)21-16-5-2-4-15(14-16)17-6-8-20-22-17/h2,4-6,8,14H,3,7,9-13H2,1H3,(H,20,22)(H2,19,21,25)
• InChIKey: AHHYVUTVZMNXNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-methylpiperazin-1-yl)propyl]-1-[3-(1H-pyrazol-5-yl)phenyl]urea
• IUPAC Traditional name: 3-[3-(4-methylpiperazin-1-yl)propyl]-1-[3-(2H-pyrazol-3-yl)phenyl]urea
• Synonyms: N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[3-(1H-pyrazol-5-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.921954
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9684035
• LogD (pH = 7.4): -0.21393853
• Log P: 0.898221
• Molar Refractivity: 102.1301 cm^3
• Polarizability: 39.314735 Å^3
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.81
• LOG S: -2.39
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 6