2-(furan-2-yl)-1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]azepane

• ChemBase ID: 359012
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c1(C(=O)N2C(c3occc3)CCCCC2)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: O=C(N1CCCCCC1c1ccco1)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C19H22N4O2/c1-22-10-5-8-16(22)14-13-15(21-20-14)19(24)23-11-4-2-3-7-17(23)18-9-6-12-25-18/h5-6,8-10,12-13,17H,2-4,7,11H2,1H3,(H,20,21)
• InChIKey: CZISGAIBPXODPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]azepane
• IUPAC Traditional name: 2-(furan-2-yl)-1-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]azepane
• Synonyms: 2-(2-furyl)-1-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}azepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.33728
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8914099
• LogD (pH = 7.4): 2.8866155
• Log P: 2.8914819
• Molar Refractivity: 96.2086 cm^3
• Polarizability: 37.161797 Å^3
• Polar Surface Area: 67.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.68
• LOG S: -3.1
• Polar Surface Area: 67.06 Å^2
• Rotatable Bonds: 3