N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-(2,5-dioxoimidazolidin-4-yl)-N-methylpropanamide

• ChemBase ID: 579455
• Molecular Formular: C16H23N5O3
• Molecular Mass: 333.38552
• Monoisotopic Mass: 333.18008962
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: O=C1NC(C(=O)N1)CCC(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C16H23N5O3/c1-21(14(22)8-7-12-15(23)18-16(24)17-12)9-13-10-5-3-2-4-6-11(10)19-20-13/h12H,2-9H2,1H3,(H,19,20)(H2,17,18,23,24)
• InChIKey: BTXKVLWWFIJLGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-(2,5-dioxoimidazolidin-4-yl)-N-methylpropanamide
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-(2,5-dioxoimidazolidin-4-yl)-N-methylpropanamide
• Synonyms: 3-(2,5-dioxo-4-imidazolidinyl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.635425
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.17670465
• LogD (pH = 7.4): 0.17435725
• Log P: 0.17684813
• Molar Refractivity: 87.8385 cm^3
• Polarizability: 33.176365 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.02
• LOG S: -2.96
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 5