N-(1-{4-[(2,2-diphenylethyl)carbamoyl]phenyl}-1H-pyrazol-4-yl)oxane-4-carboxamide

• ChemBase ID: 593049
• Molecular Formular: C30H30N4O3
• Molecular Mass: 494.5842
• Monoisotopic Mass: 494.23179084
• SMILES: n1(ncc(c1)NC(=O)C1CCOCC1)c1ccc(C(=O)NCC(c2ccccc2)c2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1ncc(c1)NC(=O)C1CCOCC1)NCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H30N4O3/c35-29(31-20-28(22-7-3-1-4-8-22)23-9-5-2-6-10-23)24-11-13-27(14-12-24)34-21-26(19-32-34)33-30(36)25-15-17-37-18-16-25/h1-14,19,21,25,28H,15-18,20H2,(H,31,35)(H,33,36)
• InChIKey: MPBKDRJGKWANSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{4-[(2,2-diphenylethyl)carbamoyl]phenyl}-1H-pyrazol-4-yl)oxane-4-carboxamide
• IUPAC Traditional name: N-(1-{4-[(2,2-diphenylethyl)carbamoyl]phenyl}pyrazol-4-yl)oxane-4-carboxamide
• Synonyms: N-[1-(4-{[(2,2-diphenylethyl)amino]carbonyl}phenyl)-1H-pyrazol-4-yl]tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.694761
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.3039985
• LogD (pH = 7.4): 4.303987
• Log P: 4.304008
• Molar Refractivity: 145.9427 cm^3
• Polarizability: 55.322487 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.76
• LOG S: -7.78
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8