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

• ChemBase ID: 481617
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(Cc1n[nH]c2c1CCCCC2)C)C)C
• Canonical SMILES: CN(C(=O)CC1C(=O)N(C(=O)N1C)C)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C17H25N5O3/c1-20(10-13-11-7-5-4-6-8-12(11)18-19-13)15(23)9-14-16(24)22(3)17(25)21(14)2/h14H,4-10H2,1-3H3,(H,18,19)
• InChIKey: LOORBXGQWVCKNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1560545
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.33542702
• LogD (pH = 7.4): 0.33553755
• Log P: 0.33553904
• Molar Refractivity: 92.8769 cm^3
• Polarizability: 35.00519 Å^3
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.16
• LOG S: -2.91
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 4