1-(furan-3-carbonyl)-4-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-1,4-diazepan-6-ol

• ChemBase ID: 495604
• Molecular Formular: C17H24N4O4
• Molecular Mass: 348.39686
• Monoisotopic Mass: 348.17975527
• SMILES: c1(c(nn(c1)CCO)C)CN1CC(CN(C(=O)c2cocc2)CC1)O
• Canonical SMILES: OCCn1nc(c(c1)CN1CCN(CC(C1)O)C(=O)c1cocc1)C
• InChI: InChI=1S/C17H24N4O4/c1-13-15(9-21(18-13)5-6-22)8-19-3-4-20(11-16(23)10-19)17(24)14-2-7-25-12-14/h2,7,9,12,16,22-23H,3-6,8,10-11H2,1H3
• InChIKey: UUAUGHCNFFLNOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-carbonyl)-4-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(furan-3-carbonyl)-4-{[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl}-1,4-diazepan-6-ol
• Synonyms: 1-(3-furoyl)-4-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.445038
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0195146
• LogD (pH = 7.4): -0.86015916
• Log P: -0.7781303
• Molar Refractivity: 103.8556 cm^3
• Polarizability: 34.958527 Å^3
• Polar Surface Area: 94.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.13
• LOG S: -2.08
• Polar Surface Area: 94.97 Å^2
• Rotatable Bonds: 5