N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-(methoxymethyl)-N-methylcyclobutane-1-carboxamide

• ChemBase ID: 698804
• Molecular Formular: C17H27N3O2
• Molecular Mass: 305.41518
• Monoisotopic Mass: 305.21032712
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)C1(COC)CCC1)C
• Canonical SMILES: COCC1(CCC1)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C17H27N3O2/c1-20(16(21)17(12-22-2)9-6-10-17)11-15-13-7-4-3-5-8-14(13)18-19-15/h3-12H2,1-2H3,(H,18,19)
• InChIKey: NLVLMHKYCZPSEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-(methoxymethyl)-N-methylcyclobutane-1-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-(methoxymethyl)-N-methylcyclobutane-1-carboxamide
• Synonyms: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-1-(methoxymethyl)-N-methylcyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421307
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3307319
• LogD (pH = 7.4): 2.3308425
• Log P: 2.330844
• Molar Refractivity: 87.1789 cm^3
• Polarizability: 33.208138 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.01
• LOG S: -3.14
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5