3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(pyridin-3-ylmethyl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase ID: 825892
• Molecular Formular: C19H23N7O
• Molecular Mass: 365.43222
• Monoisotopic Mass: 365.19640839
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)Nc2n(ncc2)Cc2cnccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)Nc1ccnn1Cc1cccnc1
• InChI: InChI=1S/C19H23N7O/c1-14-10-15(2)26(23-14)17-6-9-24(13-17)19(27)22-18-5-8-21-25(18)12-16-4-3-7-20-11-16/h3-5,7-8,10-11,17H,6,9,12-13H2,1-2H3,(H,22,27)
• InChIKey: CXRXQWLHXVCQJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(pyridin-3-ylmethyl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: 3-(3,5-dimethylpyrazol-1-yl)-N-[2-(pyridin-3-ylmethyl)pyrazol-3-yl]pyrrolidine-1-carboxamide
• Synonyms: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(pyridin-3-ylmethyl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.200141
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7152178
• LogD (pH = 7.4): 0.8552355
• Log P: 0.85742885
• Molar Refractivity: 125.3037 cm^3
• Polarizability: 38.34924 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.62
• LOG S: -1.09
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 4