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

• ChemBase ID: 612436
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(c2n(ccn2)CC2CCC2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C20H27N5O/c26-20(18-16-7-2-8-17(16)22-23-18)25-10-3-6-15(13-25)19-21-9-11-24(19)12-14-4-1-5-14/h9,11,14-15H,1-8,10,12-13H2,(H,22,23)
• InChIKey: ZRCGMRAWKCESQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidine
• IUPAC Traditional name: 3-[1-(cyclobutylmethyl)imidazol-2-yl]-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidine
• Synonyms: 3-({3-[1-(cyclobutylmethyl)-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): 1.9454371
• LogD (pH = 7.4): 2.5832946
• Log P: 2.6120782
• Molar Refractivity: 101.6353 cm^3
• Polarizability: 37.913025 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: 1.11
• LOG S: -2.73
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4