3-(1-{1-[(3-methoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-1-(2-methylphenyl)urea

• ChemBase ID: 702303
• Molecular Formular: C24H29N5O2
• Molecular Mass: 419.51936
• Monoisotopic Mass: 419.23212519
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(OC)ccc2)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: COc1cccc(c1)CN1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C24H29N5O2/c1-18-6-3-4-9-22(18)26-24(30)27-23-10-13-25-29(23)20-11-14-28(15-12-20)17-19-7-5-8-21(16-19)31-2/h3-10,13,16,20H,11-12,14-15,17H2,1-2H3,(H2,26,27,30)
• InChIKey: PQCJWTFDGGILHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{1-[(3-methoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-1-(2-methylphenyl)urea
• IUPAC Traditional name: 3-(2-{1-[(3-methoxyphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-1-(2-methylphenyl)urea
• Synonyms: N-{1-[1-(3-methoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-N'-(2-methylphenyl)urea

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 135.7776 cm^3
• Polarizability: 46.534172 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.707636
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.99137026
• LogD (pH = 7.4): 2.7606404
• Log P: 3.7428355

供应商提供(Chembridge)

• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 3.31
• LOG S: -5.82