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

• ChemBase ID: 598834
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(c2n(ccn2)CC2CCC2)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C20H27N5O/c26-20(18-16-5-2-6-17(16)22-23-18)24-10-7-15(8-11-24)19-21-9-12-25(19)13-14-3-1-4-14/h9,12,14-15H,1-8,10-11,13H2,(H,22,23)
• InChIKey: CZHKOGCDMYMBNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.947941
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7758147
• LogD (pH = 7.4): 2.425653
• Log P: 2.4561706
• Molar Refractivity: 101.7893 cm^3
• Polarizability: 37.913116 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: 1.06
• LOG S: -2.68
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4