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

• ChemBase ID: 501732
• Molecular Formular: C25H31N5O2
• Molecular Mass: 433.54594
• Monoisotopic Mass: 433.24777526
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)C)C)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C25H31N5O2/c1-18-8-9-20(16-19(18)2)17-29-14-11-21(12-15-29)30-24(10-13-26-30)28-25(31)27-22-6-4-5-7-23(22)32-3/h4-10,13,16,21H,11-12,14-15,17H2,1-3H3,(H2,27,28,31)
• InChIKey: YDCFBCUSPBTQMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.726189
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1789972
• LogD (pH = 7.4): 2.8596313
• Log P: 4.1593695
• Molar Refractivity: 140.8188 cm^3
• Polarizability: 48.299786 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.34
• LOG S: -6.39
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 5