3-(1,3-dimethyl-1H-pyrazol-4-yl)-1-{[1-(2-phenylethyl)piperidin-4-yl]methyl}urea

• ChemBase ID: 341942
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: c1(c(nn(c1)C)C)NC(=O)NCC1CCN(CCc2ccccc2)CC1
• Canonical SMILES: O=C(Nc1cn(nc1C)C)NCC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C20H29N5O/c1-16-19(15-24(2)23-16)22-20(26)21-14-18-9-12-25(13-10-18)11-8-17-6-4-3-5-7-17/h3-7,15,18H,8-14H2,1-2H3,(H2,21,22,26)
• InChIKey: VRDAVSLXLJLKMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-dimethyl-1H-pyrazol-4-yl)-1-{[1-(2-phenylethyl)piperidin-4-yl]methyl}urea
• IUPAC Traditional name: 3-(1,3-dimethylpyrazol-4-yl)-1-{[1-(2-phenylethyl)piperidin-4-yl]methyl}urea
• Synonyms: N-(1,3-dimethyl-1H-pyrazol-4-yl)-N'-{[1-(2-phenylethyl)piperidin-4-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.314998
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1694905
• LogD (pH = 7.4): 0.24993227
• Log P: 2.1608582
• Molar Refractivity: 117.626 cm^3
• Polarizability: 39.881123 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.77
• LOG S: -4.16
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6