3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(2-oxoazepan-3-yl)propanamide

• ChemBase ID: 845086
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: n1[nH]c(c(c1CCC(=O)NC1C(=O)NCCCC1)C)C
• Canonical SMILES: O=C(NC1CCCCNC1=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C14H22N4O2/c1-9-10(2)17-18-11(9)6-7-13(19)16-12-5-3-4-8-15-14(12)20/h12H,3-8H2,1-2H3,(H,15,20)(H,16,19)(H,17,18)
• InChIKey: NCFJJNAALAZBMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(2-oxoazepan-3-yl)propanamide
• IUPAC Traditional name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(2-oxoazepan-3-yl)propanamide
• Synonyms: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(2-oxoazepan-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.691029
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.3201791
• LogD (pH = 7.4): 0.32041308
• Log P: 0.32041806
• Molar Refractivity: 76.8308 cm^3
• Polarizability: 28.956959 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.26
• LOG S: -2.32
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4