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

• ChemBase ID: 631546
• Molecular Formular: C26H33N5O2
• Molecular Mass: 447.57252
• Monoisotopic Mass: 447.26342532
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(cc1)C(C)C)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C26H33N5O2/c1-19(2)21-10-8-20(9-11-21)18-30-16-13-22(14-17-30)31-25(12-15-27-31)29-26(32)28-23-6-4-5-7-24(23)33-3/h4-12,15,19,22H,13-14,16-18H2,1-3H3,(H2,28,29,32)
• InChIKey: CRCPLDWGZKMJRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.725057
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4707744
• LogD (pH = 7.4): 3.1847107
• Log P: 4.4744234
• Molar Refractivity: 144.9272 cm^3
• Polarizability: 50.218548 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.82
• LOG S: -6.74
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 5