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

• ChemBase ID: 332595
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1(cc(n[nH]1)c1c(OC)cccc1)C(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)C(=O)N(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C22H22N4O2/c1-25(13-14-26-12-11-16-7-3-5-9-20(16)26)22(27)19-15-18(23-24-19)17-8-4-6-10-21(17)28-2/h3-12,15H,13-14H2,1-2H3,(H,23,24)
• InChIKey: VWPKMXNSUCXBFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.157673
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4948843
• LogD (pH = 7.4): 3.48765
• Log P: 3.4949868
• Molar Refractivity: 109.7943 cm^3
• Polarizability: 43.812668 Å^3
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.38
• LOG S: -3.96
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 6