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

• ChemBase ID: 862037
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C16H19N5O3/c1-24-12-4-2-3-11(9-12)13-10-14(20-19-13)15(22)17-5-7-21-8-6-18-16(21)23/h2-4,9-10H,5-8H2,1H3,(H,17,22)(H,18,23)(H,19,20)
• InChIKey: UZOSPONRAFDOIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.360223
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.11122035
• LogD (pH = 7.4): 0.106678694
• Log P: 0.11129616
• Molar Refractivity: 88.7201 cm^3
• Polarizability: 34.284153 Å^3
• Polar Surface Area: 99.35 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: -0.23
• LOG S: -2.71
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 6