N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-oxo-1-phenylpyrrolidine-3-carboxamide

• ChemBase ID: 593931
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: C1(=O)C(C(=O)N(Cc2n[nH]c3c2CCCCC3)C)CCN1c1ccccc1
• Canonical SMILES: CN(C(=O)C1CCN(C1=O)c1ccccc1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C21H26N4O2/c1-24(14-19-16-10-6-3-7-11-18(16)22-23-19)20(26)17-12-13-25(21(17)27)15-8-4-2-5-9-15/h2,4-5,8-9,17H,3,6-7,10-14H2,1H3,(H,22,23)
• InChIKey: JRILGRADPZTWMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.058062
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4480472
• LogD (pH = 7.4): 2.4481568
• Log P: 2.4481592
• Molar Refractivity: 104.732 cm^3
• Polarizability: 39.620148 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: 2.47
• LOG S: -3.98
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4