N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide

• ChemBase ID: 828718
• Molecular Formular: C30H36N4O2
• Molecular Mass: 484.63244
• Monoisotopic Mass: 484.28382641
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)CCC1(NC(=O)CC1)Cc1ccc(c2ccccc2)cc1)C
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1n[nH]c2c1CCCCC2)C)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C30H36N4O2/c1-34(21-27-25-10-6-3-7-11-26(25)32-33-27)29(36)17-19-30(18-16-28(35)31-30)20-22-12-14-24(15-13-22)23-8-4-2-5-9-23/h2,4-5,8-9,12-15H,3,6-7,10-11,16-21H2,1H3,(H,31,35)(H,32,33)
• InChIKey: XRJSSGZSOVYIQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide
• Synonyms: 3-[2-(4-biphenylylmethyl)-5-oxo-2-pyrrolidinyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.207353
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.479286
• LogD (pH = 7.4): 4.479397
• Log P: 4.4793983
• Molar Refractivity: 143.3686 cm^3
• Polarizability: 56.118137 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.39
• LOG S: -5.55
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 8