N-[4-(furan-2-yl)butan-2-yl]-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 730539
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NC(CCc1occc1)C
• Canonical SMILES: CC(NC(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)CCc1ccco1
• InChI: InChI=1S/C21H22N4O2/c1-15(8-9-18-6-4-12-27-18)22-21(26)19-13-17(23-24-19)14-25-11-10-16-5-2-3-7-20(16)25/h2-7,10-13,15H,8-9,14H2,1H3,(H,22,26)(H,23,24)
• InChIKey: UWEZJHFPUJZSGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(furan-2-yl)butan-2-yl]-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[4-(furan-2-yl)butan-2-yl]-5-(indol-1-ylmethyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-[3-(2-furyl)-1-methylpropyl]-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.682488
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4828444
• LogD (pH = 7.4): 3.4615893
• Log P: 3.483126
• Molar Refractivity: 104.7541 cm^3
• Polarizability: 40.35741 Å^3
• Polar Surface Area: 75.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.59
• LOG S: -4.05
• Polar Surface Area: 75.85 Å^2
• Rotatable Bonds: 7