N-[2-(azepan-1-yl)-2-phenylethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 779998
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C21H30N4O/c1-17(2)25-16-19(14-23-25)21(26)22-15-20(18-10-6-5-7-11-18)24-12-8-3-4-9-13-24/h5-7,10-11,14,16-17,20H,3-4,8-9,12-13,15H2,1-2H3,(H,22,26)
• InChIKey: WDSYRRAXHKDKQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)-2-phenylethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[2-(azepan-1-yl)-2-phenylethyl]-1-isopropylpyrazole-4-carboxamide
• Synonyms: N-[2-(1-azepanyl)-2-phenylethyl]-1-isopropyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.39207
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34029424
• LogD (pH = 7.4): 2.05335
• Log P: 3.3466246
• Molar Refractivity: 117.1488 cm^3
• Polarizability: 40.54386 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.88
• LOG S: -4.24
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6