N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-cyclopropyl-N-methyl-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 501893
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: N1(C(=O)CC(C(=O)N(Cc2n[nH]c3c2CCCCC3)C)C1)C1CC1
• Canonical SMILES: CN(C(=O)C1CN(C(=O)C1)C1CC1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C18H26N4O2/c1-21(11-16-14-5-3-2-4-6-15(14)19-20-16)18(24)12-9-17(23)22(10-12)13-7-8-13/h12-13H,2-11H2,1H3,(H,19,20)
• InChIKey: FAAFPLKDNYCSGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-cyclopropyl-N-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-cyclopropyl-N-methyl-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-cyclopropyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421308
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.89962626
• LogD (pH = 7.4): 0.89973694
• Log P: 0.8997383
• Molar Refractivity: 91.9598 cm^3
• Polarizability: 34.85489 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.97
• LOG S: -2.44
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4