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

• ChemBase ID: 650207
• Molecular Formular: C22H29N7O2
• Molecular Mass: 423.51136
• Monoisotopic Mass: 423.2382732
• SMILES: c1(n(ncc1)C1CCN(Cc2n(ccn2)CC)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)Cc1nccn1CC
• InChI: InChI=1S/C22H29N7O2/c1-3-28-15-12-23-21(28)16-27-13-9-17(10-14-27)29-20(8-11-24-29)26-22(30)25-18-6-4-5-7-19(18)31-2/h4-8,11-12,15,17H,3,9-10,13-14,16H2,1-2H3,(H2,25,26,30)
• InChIKey: FRHNSAIWLQSQOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.721312
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3089718
• LogD (pH = 7.4): 1.6055865
• Log P: 1.7645947
• Molar Refractivity: 132.6635 cm^3
• Polarizability: 45.200386 Å^3
• Polar Surface Area: 89.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.76
• LOG S: -5.22
• Polar Surface Area: 89.24 Å^2
• Rotatable Bonds: 5