3-(3-methoxyphenyl)-N-[2-(1H-pyrrol-1-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 665146
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCCn1cccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCCn1cccc1
• InChI: InChI=1S/C17H18N4O2/c1-23-14-6-4-5-13(11-14)16-15(12-19-20-16)17(22)18-7-10-21-8-2-3-9-21/h2-6,8-9,11-12H,7,10H2,1H3,(H,18,22)(H,19,20)
• InChIKey: YHTXQVRMYKBCKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-N-[2-(1H-pyrrol-1-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-(3-methoxyphenyl)-N-[2-(pyrrol-1-yl)ethyl]-1H-pyrazole-4-carboxamide
• Synonyms: 3-(3-methoxyphenyl)-N-[2-(1H-pyrrol-1-yl)ethyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.753738
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3323836
• LogD (pH = 7.4): 2.3305266
• Log P: 2.3324316
• Molar Refractivity: 88.6924 cm^3
• Polarizability: 34.427063 Å^3
• Polar Surface Area: 71.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.9
• LOG S: -3.09
• Polar Surface Area: 71.94 Å^2
• Rotatable Bonds: 6