N-cyclopropyl-3-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 496878
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: c1(C(=O)N(C2CC2)Cc2ccncc2)cc(n[nH]1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N(C1CC1)Cc1ccncc1
• InChI: InChI=1S/C20H20N4O2/c1-26-17-4-2-3-15(11-17)18-12-19(23-22-18)20(25)24(16-5-6-16)13-14-7-9-21-10-8-14/h2-4,7-12,16H,5-6,13H2,1H3,(H,22,23)
• InChIKey: PGASPEDHGXDXAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-cyclopropyl-5-(3-methoxyphenyl)-N-(pyridin-4-ylmethyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-cyclopropyl-3-(3-methoxyphenyl)-N-(4-pyridinylmethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.322904
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2335155
• LogD (pH = 7.4): 2.336544
• Log P: 2.343193
• Molar Refractivity: 99.389 cm^3
• Polarizability: 38.773647 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.66
• LOG S: -1.0
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6