N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase ID: 638764
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCC1CN(Cc2nc[nH]c2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCC1CCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C17H24N6O/c24-17(16-14-4-1-5-15(14)21-22-16)19-7-12-3-2-6-23(9-12)10-13-8-18-11-20-13/h8,11-12H,1-7,9-10H2,(H,18,20)(H,19,24)(H,21,22)
• InChIKey: PUOFALANMVSKOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• Synonyms: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.671594
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.089101
• LogD (pH = 7.4): 0.38476402
• Log P: 0.7258143
• Molar Refractivity: 93.4767 cm^3
• Polarizability: 34.730663 Å^3
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.57
• LOG S: -2.42
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 5