N-[2-(1H-imidazol-4-yl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 373429
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H17N5O2/c1-23-13-4-2-3-11(7-13)14-8-15(21-20-14)16(22)18-6-5-12-9-17-10-19-12/h2-4,7-10H,5-6H2,1H3,(H,17,19)(H,18,22)(H,20,21)
• InChIKey: PYLYOXXQPCEBBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-5-(3-methoxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[2-(1H-imidazol-4-yl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.361669
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.2824653
• LogD (pH = 7.4): 1.0150045
• Log P: 1.0716394
• Molar Refractivity: 86.57 cm^3
• Polarizability: 33.53213 Å^3
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.92
• LOG S: -3.11
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 6