1-{6-hydroxy-4-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase ID: 322973
• Molecular Formular: C15H22N4O3
• Molecular Mass: 306.36018
• Monoisotopic Mass: 306.16919058
• SMILES: C1(C(=O)N2CC(CN(C(=O)C)CC2)O)(CC1)Cn1nccc1
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C(=O)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C15H22N4O3/c1-12(20)17-7-8-18(10-13(21)9-17)14(22)15(3-4-15)11-19-6-2-5-16-19/h2,5-6,13,21H,3-4,7-11H2,1H3
• InChIKey: YFKPIVRQEYIYEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-hydroxy-4-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{6-hydroxy-4-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,4-diazepan-1-yl}ethanone
• Synonyms: 1-acetyl-4-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.478312
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1646684
• LogD (pH = 7.4): -1.1645366
• Log P: -1.1645349
• Molar Refractivity: 90.9181 cm^3
• Polarizability: 30.882484 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.42
• LOG S: -1.53
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 3