3-(1-benzyl-1H-imidazol-2-yl)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidine

• ChemBase ID: 541595
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(c2n(ccn2)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCCC(C1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C22H25N5O/c28-22(20-18-9-4-10-19(18)24-25-20)27-12-5-8-17(15-27)21-23-11-13-26(21)14-16-6-2-1-3-7-16/h1-3,6-7,11,13,17H,4-5,8-10,12,14-15H2,(H,24,25)
• InChIKey: NLXQSZYZNVKJRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzyl-1H-imidazol-2-yl)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidine
• IUPAC Traditional name: 3-(1-benzylimidazol-2-yl)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidine
• Synonyms: 3-{[3-(1-benzyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.945004
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4640584
• LogD (pH = 7.4): 3.0848718
• Log P: 3.1114054
• Molar Refractivity: 109.7049 cm^3
• Polarizability: 40.85941 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.42
• LOG S: -3.15
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4