N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase ID: 728557
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)c1oc(cc1)CN1CCCC1
• Canonical SMILES: CCC(n1ncc(c1NC(=O)c1ccc(o1)CN1CCCC1)C)CC
• InChI: InChI=1S/C19H28N4O2/c1-4-15(5-2)23-18(14(3)12-20-23)21-19(24)17-9-8-16(25-17)13-22-10-6-7-11-22/h8-9,12,15H,4-7,10-11,13H2,1-3H3,(H,21,24)
• InChIKey: RULLPXYDTRSYEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC Traditional name: N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• Synonyms: N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]-5-(pyrrolidin-1-ylmethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.650351
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.90460956
• LogD (pH = 7.4): 2.648407
• Log P: 3.2415729
• Molar Refractivity: 111.3569 cm^3
• Polarizability: 37.516563 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -3.7
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 7