1-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-2-methyl-1,4-diazepan-5-one

• ChemBase ID: 699543
• Molecular Formular: C16H17ClN4O2
• Molecular Mass: 332.78478
• Monoisotopic Mass: 332.10400348
• SMILES: C(=O)(c1cc(n2nccc2)ccc1Cl)N1CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)c1cc(ccc1Cl)n1cccn1)C
• InChI: InChI=1S/C16H17ClN4O2/c1-11-10-18-15(22)5-8-20(11)16(23)13-9-12(3-4-14(13)17)21-7-2-6-19-21/h2-4,6-7,9,11H,5,8,10H2,1H3,(H,18,22)
• InChIKey: VOKLGZHESCLKKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-2-methyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[2-chloro-5-(pyrazol-1-yl)benzoyl]-2-methyl-1,4-diazepan-5-one
• Synonyms: 1-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-2-methyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.288656
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3378237
• LogD (pH = 7.4): 1.3378798
• Log P: 1.337881
• Molar Refractivity: 88.049 cm^3
• Polarizability: 33.674538 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.17
• LOG S: -3.08
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 2