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

• ChemBase ID: 426503
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)c1[nH]nc(c1)c1cccc(c1)OC)C
• InChI: InChI=1S/C19H23N5O2/c1-4-6-14-10-15(21-20-14)12-24(2)19(25)18-11-17(22-23-18)13-7-5-8-16(9-13)26-3/h5,7-11H,4,6,12H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: KQYWYQWGZQMMQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.329202
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6473887
• LogD (pH = 7.4): 2.6426501
• Log P: 2.6476092
• Molar Refractivity: 101.7746 cm^3
• Polarizability: 38.96893 Å^3
• Polar Surface Area: 86.9 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: 1.4
• LOG S: -2.97
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 7