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

• ChemBase ID: 615961
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NCCc1occc1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccc2c1cccc2)NCCc1ccco1
• InChI: InChI=1S/C19H18N4O2/c24-19(20-9-7-16-5-3-11-25-16)17-12-15(21-22-17)13-23-10-8-14-4-1-2-6-18(14)23/h1-6,8,10-12H,7,9,13H2,(H,20,24)(H,21,22)
• InChIKey: NILVYLVOPZMWQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.697791
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5489163
• LogD (pH = 7.4): 2.5283787
• Log P: 2.5491884
• Molar Refractivity: 95.6907 cm^3
• Polarizability: 36.671673 Å^3
• Polar Surface Area: 75.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.33
• LOG S: -5.79
• Polar Surface Area: 75.85 Å^2
• Rotatable Bonds: 6