N-cyclopentyl-3-phenyl-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 499658
• Molecular Formular: C29H30N4O2
• Molecular Mass: 466.5741
• Monoisotopic Mass: 466.23687622
• SMILES: c1(C(=O)N(Cc2ccc(cc2)OCCc2ncccc2)C2CCCC2)cc(n[nH]1)c1ccccc1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1ccc(cc1)OCCc1ccccn1)c1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C29H30N4O2/c34-29(28-20-27(31-32-28)23-8-2-1-3-9-23)33(25-11-4-5-12-25)21-22-13-15-26(16-14-22)35-19-17-24-10-6-7-18-30-24/h1-3,6-10,13-16,18,20,25H,4-5,11-12,17,19,21H2,(H,31,32)
• InChIKey: UHIUOGCXCMDZSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-3-phenyl-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-cyclopentyl-5-phenyl-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-cyclopentyl-3-phenyl-N-{4-[2-(2-pyridinyl)ethoxy]benzyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.3680315
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.087255
• LogD (pH = 7.4): 5.267742
• Log P: 5.275288
• Molar Refractivity: 137.3808 cm^3
• Polarizability: 53.84402 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.62
• LOG S: -7.66
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 9