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

• ChemBase ID: 558612
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: C1(C(=O)N(Cc2n[nH]c3c2CCCCC3)C)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: CN(C(=O)C1CN(C(=O)C1)Cc1ccccn1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C21H27N5O2/c1-25(14-19-17-8-3-2-4-9-18(17)23-24-19)21(28)15-11-20(27)26(12-15)13-16-7-5-6-10-22-16/h5-7,10,15H,2-4,8-9,11-14H2,1H3,(H,23,24)
• InChIKey: JRGZKRSESFRZBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421308
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0046481
• LogD (pH = 7.4): 1.0222174
• Log P: 1.0224464
• Molar Refractivity: 106.6821 cm^3
• Polarizability: 40.58306 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.81
• LOG S: -1.37
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5