N-[2-(azepan-1-yl)-2-phenylethyl]-4-(1H-pyrazol-4-yl)butanamide

• ChemBase ID: 851906
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: n1[nH]cc(c1)CCCC(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: O=C(NCC(c1ccccc1)N1CCCCCC1)CCCc1c[nH]nc1
• InChI: InChI=1S/C21H30N4O/c26-21(12-8-9-18-15-23-24-16-18)22-17-20(19-10-4-3-5-11-19)25-13-6-1-2-7-14-25/h3-5,10-11,15-16,20H,1-2,6-9,12-14,17H2,(H,22,26)(H,23,24)
• InChIKey: JKLOXJQCROMNHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)-2-phenylethyl]-4-(1H-pyrazol-4-yl)butanamide
• IUPAC Traditional name: N-[2-(azepan-1-yl)-2-phenylethyl]-4-(1H-pyrazol-4-yl)butanamide
• Synonyms: N-(2-azepan-1-yl-2-phenylethyl)-4-(1H-pyrazol-4-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.305279
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1437093
• LogD (pH = 7.4): 1.7598901
• Log P: 3.3188684
• Molar Refractivity: 106.0188 cm^3
• Polarizability: 40.83853 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.91
• LOG S: -4.27
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 8