4-chloro-1-ethyl-N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 566387
• Molecular Formular: C16H21ClN4O2
• Molecular Mass: 336.81654
• Monoisotopic Mass: 336.13530361
• SMILES: c1(n(ncc1Cl)CC)C(=O)NCC1CN(Cc2occc2)CC1
• Canonical SMILES: CCn1ncc(c1C(=O)NCC1CCN(C1)Cc1ccco1)Cl
• InChI: InChI=1S/C16H21ClN4O2/c1-2-21-15(14(17)9-19-21)16(22)18-8-12-5-6-20(10-12)11-13-4-3-7-23-13/h3-4,7,9,12H,2,5-6,8,10-11H2,1H3,(H,18,22)
• InChIKey: AYXQXQFQZQFECW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-ethyl-N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 4-chloro-2-ethyl-N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}pyrazole-3-carboxamide
• Synonyms: 4-chloro-1-ethyl-N-{[1-(2-furylmethyl)pyrrolidin-3-yl]methyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.301106
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6054744
• LogD (pH = 7.4): 0.15396392
• Log P: 1.2253907
• Molar Refractivity: 100.9402 cm^3
• Polarizability: 33.852043 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.69
• LOG S: -2.25
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6