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

• ChemBase ID: 447284
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: C1(C(=O)N(Cc2n[nH]c3c2CCC3)C)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCC2)C)C1CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C19H23N5O2/c1-23(12-17-15-6-4-7-16(15)21-22-17)19(26)13-9-18(25)24(10-13)11-14-5-2-3-8-20-14/h2-3,5,8,13H,4,6-7,9-12H2,1H3,(H,21,22)
• InChIKey: NEZTWLIIJSKDFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.415944
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.11551123
• LogD (pH = 7.4): 0.1330801
• Log P: 0.13330904
• Molar Refractivity: 97.4801 cm^3
• Polarizability: 36.909595 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: -0.32
• LOG S: -1.51
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5