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

• ChemBase ID: 572680
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)c1oc(cc1)CN1CCCC1)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccn1)NC(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C21H25N5O2/c1-15(18-13-23-26(16(18)2)20-7-3-4-10-22-20)24-21(27)19-9-8-17(28-19)14-25-11-5-6-12-25/h3-4,7-10,13,15H,5-6,11-12,14H2,1-2H3,(H,24,27)
• InChIKey: YJHOPNGABNBGHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC Traditional name: N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• Synonyms: N-[1-(5-methyl-1-pyridin-2-yl-1H-pyrazol-4-yl)ethyl]-5-(pyrrolidin-1-ylmethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.910586
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19347641
• LogD (pH = 7.4): 1.5569012
• Log P: 2.1782172
• Molar Refractivity: 109.0846 cm^3
• Polarizability: 40.58794 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.39
• LOG S: -4.01
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6