3-(3-methoxyphenyl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 737840
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C18H21N5O2/c1-11(7-14-8-12(2)21-22-14)20-18(24)16-10-19-23-17(16)13-5-4-6-15(9-13)25-3/h4-6,8-11H,7H2,1-3H3,(H,19,23)(H,20,24)(H,21,22)
• InChIKey: NTEJGXDXXFLCGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.740716
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.78234
• LogD (pH = 7.4): 1.7817342
• Log P: 1.7837137
• Molar Refractivity: 97.0011 cm^3
• Polarizability: 37.12763 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: 1.67
• LOG S: -3.1
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 6