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

• ChemBase ID: 649587
• Molecular Formular: C14H19N5O3
• Molecular Mass: 305.33236
• Monoisotopic Mass: 305.14878949
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1n[nH]c2c1CCCCC2
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C14H19N5O3/c20-12(8-19-13(21)7-16-14(19)22)15-6-11-9-4-2-1-3-5-10(9)17-18-11/h1-8H2,(H,15,20)(H,16,22)(H,17,18)
• InChIKey: WWFPGWUGGWEUCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.652498
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.56089544
• LogD (pH = 7.4): -0.56080747
• Log P: -0.56078213
• Molar Refractivity: 78.6388 cm^3
• Polarizability: 29.524132 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.18
• LOG S: -2.58
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 4