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

• ChemBase ID: 460799
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: N1(C(=O)CC(C(=O)NCc2n[nH]c3c2CCCCC3)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1cccnc1)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C20H25N5O2/c26-19-9-15(13-25(19)12-14-5-4-8-21-10-14)20(27)22-11-18-16-6-2-1-3-7-17(16)23-24-18/h4-5,8,10,15H,1-3,6-7,9,11-13H2,(H,22,27)(H,23,24)
• InChIKey: UDFHLWTZKCHYGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.848342
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.64491105
• LogD (pH = 7.4): 0.7162872
• Log P: 0.7172984
• Molar Refractivity: 102.3076 cm^3
• Polarizability: 38.745106 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.52
• LOG S: -1.02
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5