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

• ChemBase ID: 781110
• Molecular Formular: C23H31N5O3
• Molecular Mass: 425.52394
• Monoisotopic Mass: 425.24268988
• SMILES: c1(n(ncc1)C1CCN(C(=O)CC2CCCC2)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)CC1CCCC1
• InChI: InChI=1S/C23H31N5O3/c1-31-20-9-5-4-8-19(20)25-23(30)26-21-10-13-24-28(21)18-11-14-27(15-12-18)22(29)16-17-6-2-3-7-17/h4-5,8-10,13,17-18H,2-3,6-7,11-12,14-16H2,1H3,(H2,25,26,30)
• InChIKey: PTGLOGIQJHGXIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.721219
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5893073
• LogD (pH = 7.4): 2.5891728
• Log P: 2.5893705
• Molar Refractivity: 131.5713 cm^3
• Polarizability: 45.279808 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.29
• LOG S: -6.4
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5