N-(furan-2-ylmethyl)-5-(1H-indol-1-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 507288
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)Cc1ccco1
• InChI: InChI=1S/C19H18N4O2/c1-22(13-16-6-4-10-25-16)19(24)17-11-15(20-21-17)12-23-9-8-14-5-2-3-7-18(14)23/h2-11H,12-13H2,1H3,(H,20,21)
• InChIKey: BPBNUVDYRXACPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-5-(1H-indol-1-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-5-(indol-1-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide
• Synonyms: N-(2-furylmethyl)-5-(1H-indol-1-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.558782
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7128644
• LogD (pH = 7.4): 2.7099757
• Log P: 2.7129047
• Molar Refractivity: 95.722 cm^3
• Polarizability: 36.670033 Å^3
• Polar Surface Area: 67.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.93
• LOG S: -4.8
• Polar Surface Area: 67.06 Å^2
• Rotatable Bonds: 5