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

• ChemBase ID: 466383
• Molecular Formular: C24H35N5O
• Molecular Mass: 409.5676
• Monoisotopic Mass: 409.28416077
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCC1CCCC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CCCC1CCCC1)Nc1ccccc1C
• InChI: InChI=1S/C24H35N5O/c1-19-7-2-5-11-22(19)26-24(30)27-23-12-15-25-29(23)21-13-17-28(18-14-21)16-6-10-20-8-3-4-9-20/h2,5,7,11-12,15,20-21H,3-4,6,8-10,13-14,16-18H2,1H3,(H2,26,27,30)
• InChIKey: ZRAWSHNMINKVAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.709694
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2955455
• LogD (pH = 7.4): 2.646088
• Log P: 4.656932
• Molar Refractivity: 135.1248 cm^3
• Polarizability: 46.589985 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.58
• LOG S: -6.88
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 7