3-(1-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)-1-(2-methylphenyl)urea

• ChemBase ID: 542671
• Molecular Formular: C24H33N7O
• Molecular Mass: 435.56512
• Monoisotopic Mass: 435.27465871
• SMILES: c1(n(ncc1)C1CCN(C(Cn2nc(cc2C)C)C)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C)Nc1ccnn1C1CCN(CC1)C(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C24H33N7O/c1-17-7-5-6-8-22(17)26-24(32)27-23-9-12-25-31(23)21-10-13-29(14-11-21)20(4)16-30-19(3)15-18(2)28-30/h5-9,12,15,20-21H,10-11,13-14,16H2,1-4H3,(H2,26,27,32)
• InChIKey: LYXUOLNBSCEAFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)-1-(2-methylphenyl)urea
• IUPAC Traditional name: 3-(2-{1-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]piperidin-4-yl}pyrazol-3-yl)-1-(2-methylphenyl)urea
• Synonyms: N-(1-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-4-piperidinyl}-1H-pyrazol-5-yl)-N'-(2-methylphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.707877
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.12877809
• LogD (pH = 7.4): 1.8361005
• Log P: 3.1531212
• Molar Refractivity: 151.8542 cm^3
• Polarizability: 47.95551 Å^3
• Polar Surface Area: 80.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.59
• LOG S: -6.76
• Polar Surface Area: 80.01 Å^2
• Rotatable Bonds: 6