N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase ID: 677582
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCC1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C18H24N4O2/c23-18(17-15-6-1-7-16(15)20-21-17)19-10-13-4-2-8-22(11-13)12-14-5-3-9-24-14/h3,5,9,13H,1-2,4,6-8,10-12H2,(H,19,23)(H,20,21)
• InChIKey: INZUQLXYBYFCKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• Synonyms: N-{[1-(2-furylmethyl)piperidin-3-yl]methyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.047683
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.872814
• LogD (pH = 7.4): 0.9000808
• Log P: 1.8230591
• Molar Refractivity: 93.435 cm^3
• Polarizability: 34.77864 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.97
• LOG S: -2.42
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 5