4-chloro-N-[(3R,5S)-5-(diethylcarbamoyl)-1-propylpyrrolidin-3-yl]-1-methyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 733845
• Molecular Formular: C17H28ClN5O2
• Molecular Mass: 369.88952
• Monoisotopic Mass: 369.19315284
• SMILES: c1(c(cn(n1)C)Cl)C(=O)N[C@@H]1C[C@H](N(C1)CCC)C(=O)N(CC)CC
• Canonical SMILES: CCCN1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1nn(cc1Cl)C
• InChI: InChI=1S/C17H28ClN5O2/c1-5-8-23-10-12(9-14(23)17(25)22(6-2)7-3)19-16(24)15-13(18)11-21(4)20-15/h11-12,14H,5-10H2,1-4H3,(H,19,24)/t12-,14+/m1/s1
• InChIKey: FDQYKTLZMRUUMF-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[(3R,5S)-5-(diethylcarbamoyl)-1-propylpyrrolidin-3-yl]-1-methyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 4-chloro-N-[(3R,5S)-5-(diethylcarbamoyl)-1-propylpyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide
• Synonyms: (4R)-4-{[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-N,N-diethyl-1-propyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.497511
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.38889658
• LogD (pH = 7.4): 1.1254733
• Log P: 1.355459
• Molar Refractivity: 110.1703 cm^3
• Polarizability: 37.813698 Å^3
• Polar Surface Area: 70.47 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: 0.13
• LOG S: -3.32
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 7