3-(3-methoxyphenyl)-N-(2-oxoazepan-3-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 375004
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NC1C(=O)NCCCC1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NC1CCCCNC1=O
• InChI: InChI=1S/C17H20N4O3/c1-24-12-6-4-5-11(9-12)14-10-15(21-20-14)17(23)19-13-7-2-3-8-18-16(13)22/h4-6,9-10,13H,2-3,7-8H2,1H3,(H,18,22)(H,19,23)(H,20,21)
• InChIKey: COLQLWUYBNQNFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-N-(2-oxoazepan-3-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(3-methoxyphenyl)-N-(2-oxoazepan-3-yl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-(3-methoxyphenyl)-N-(2-oxo-3-azepanyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.348793
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1041138
• LogD (pH = 7.4): 1.099451
• Log P: 1.104191
• Molar Refractivity: 89.5162 cm^3
• Polarizability: 34.976494 Å^3
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.87
• LOG S: -2.16
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 4