N-[(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-3-yl)methyl]cyclobutanecarboxamide

• ChemBase ID: 361145
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CC(CNC(=O)C2CCC2)CC1
• Canonical SMILES: O=C(C1CCC1)NCC1CCN(C1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C18H24N4O2/c23-18(14-2-1-3-14)19-10-13-7-9-22(11-13)12-15-4-5-17(24-15)16-6-8-20-21-16/h4-6,8,13-14H,1-3,7,9-12H2,(H,19,23)(H,20,21)
• InChIKey: OGDSZXFJGAAPPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-3-yl)methyl]cyclobutanecarboxamide
• IUPAC Traditional name: N-[(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-3-yl)methyl]cyclobutanecarboxamide
• Synonyms: N-[(1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}pyrrolidin-3-yl)methyl]cyclobutanecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.5
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 1.06

JChem

• Molar Refractivity: 92.2647 cm^3
• Polarizability: 36.493942 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.204818
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4507853
• LogD (pH = 7.4): 0.2665932
• Log P: 1.5441282