N-[3-(4-chloro-1H-pyrazol-1-yl)propyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 503686
• Molecular Formular: C17H20ClN5O2
• Molecular Mass: 361.826
• Monoisotopic Mass: 361.13055259
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCn1ncc(c1)Cl)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCCCn1ncc(c1)Cl
• InChI: InChI=1S/C17H20ClN5O2/c18-15-9-21-23(12-15)6-2-5-20-17(25)14-7-16(24)22(11-14)10-13-3-1-4-19-8-13/h1,3-4,8-9,12,14H,2,5-7,10-11H2,(H,20,25)
• InChIKey: MLJPNDOCLVHDTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-chloro-1H-pyrazol-1-yl)propyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[3-(4-chloropyrazol-1-yl)propyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-[3-(4-chloro-1H-pyrazol-1-yl)propyl]-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.51448
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.23245099
• LogD (pH = 7.4): -0.16117163
• Log P: -0.16016178
• Molar Refractivity: 105.0777 cm^3
• Polarizability: 36.052834 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.19
• LOG S: -1.69
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7