{4-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1,4-oxazepan-6-yl}methanol

• ChemBase ID: 626604
• Molecular Formular: C15H20N4O3
• Molecular Mass: 304.3443
• Monoisotopic Mass: 304.15354052
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C15H20N4O3/c1-18-4-2-3-14(18)12-7-13(17-16-12)15(21)19-5-6-22-10-11(8-19)9-20/h2-4,7,11,20H,5-6,8-10H2,1H3,(H,16,17)
• InChIKey: ZUBVEHBFERPFSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1,4-oxazepan-6-yl}methanol
• IUPAC Traditional name: {4-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]-1,4-oxazepan-6-yl}methanol
• Synonyms: (4-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-1,4-oxazepan-6-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.345736
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.10282735
• LogD (pH = 7.4): -0.10752939
• Log P: -0.10275627
• Molar Refractivity: 82.7161 cm^3
• Polarizability: 32.03408 Å^3
• Polar Surface Area: 83.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.69
• LOG S: -1.29
• Polar Surface Area: 83.38 Å^2
• Rotatable Bonds: 3