N-[4-(azepan-1-yl)butyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 373069
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCCCCN1CCCCCC1
• Canonical SMILES: COc1ccc(cc1)c1cc([nH]n1)C(=O)NCCCCN1CCCCCC1
• InChI: InChI=1S/C21H30N4O2/c1-27-18-10-8-17(9-11-18)19-16-20(24-23-19)21(26)22-12-4-7-15-25-13-5-2-3-6-14-25/h8-11,16H,2-7,12-15H2,1H3,(H,22,26)(H,23,24)
• InChIKey: KGHUSFBJABUBAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(azepan-1-yl)butyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[4-(azepan-1-yl)butyl]-5-(4-methoxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[4-(1-azepanyl)butyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.378386
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4317495
• LogD (pH = 7.4): 0.37784073
• Log P: 2.0640068
• Molar Refractivity: 109.0975 cm^3
• Polarizability: 42.66154 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.65
• LOG S: -4.16
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 8