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

• ChemBase ID: 838267
• Molecular Formular: C24H29N5O3
• Molecular Mass: 435.51876
• Monoisotopic Mass: 435.22703981
• SMILES: c1(n(ncc1)C1CCN(Cc2c(OC)cccc2)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C24H29N5O3/c1-31-21-9-5-3-7-18(21)17-28-15-12-19(13-16-28)29-23(11-14-25-29)27-24(30)26-20-8-4-6-10-22(20)32-2/h3-11,14,19H,12-13,15-17H2,1-2H3,(H2,26,27,30)
• InChIKey: LQLHFIVWKJJFPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 137.1996 cm^3
• Polarizability: 47.29028 Å^3
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 10.722523
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.43524358
• LogD (pH = 7.4): 2.20922
• Log P: 3.071743

供应商提供(Chembridge)

• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 2
• Log P: 3.31
• LOG S: -5.44