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

• ChemBase ID: 650041
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCc1cn(nc1)CCC
• Canonical SMILES: CCCn1ncc(c1)CNC(=O)c1[nH]nc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C18H21N5O2/c1-3-7-23-12-13(11-20-23)10-19-18(24)17-9-16(21-22-17)14-5-4-6-15(8-14)25-2/h4-6,8-9,11-12H,3,7,10H2,1-2H3,(H,19,24)(H,21,22)
• InChIKey: JCLAYIWVCBHJPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.356222
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.178664
• LogD (pH = 7.4): 2.1741543
• Log P: 2.1788151
• Molar Refractivity: 107.614 cm^3
• Polarizability: 37.12502 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.2
• LOG S: -2.7
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 7