N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 834186
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NC(CN1CCCCCC1)(C)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NC(CN1CCCCCC1)(C)C
• InChI: InChI=1S/C21H30N4O2/c1-21(2,15-25-11-6-4-5-7-12-25)23-20(26)18-14-22-24-19(18)16-9-8-10-17(13-16)27-3/h8-10,13-14H,4-7,11-12,15H2,1-3H3,(H,22,24)(H,23,26)
• InChIKey: OOIOGTRBDSTVAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• Synonyms: N-(2-azepan-1-yl-1,1-dimethylethyl)-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.738463
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.11349818
• LogD (pH = 7.4): 1.2606289
• Log P: 2.7388759
• Molar Refractivity: 108.767 cm^3
• Polarizability: 42.664787 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.89
• LOG S: -4.37
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6