N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-1-(difluoromethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 459050
• Molecular Formular: C15H23F2N5O2
• Molecular Mass: 343.3722264
• Monoisotopic Mass: 343.18198144
• SMILES: n1c(C(=O)N[C@@H]2C[C@H](N(C2)C)C(=O)N(CC)CC)ccn1C(F)F
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1ccn(n1)C(F)F)CC
• InChI: InChI=1S/C15H23F2N5O2/c1-4-21(5-2)14(24)12-8-10(9-20(12)3)18-13(23)11-6-7-22(19-11)15(16)17/h6-7,10,12,15H,4-5,8-9H2,1-3H3,(H,18,23)/t10-,12+/m1/s1
• InChIKey: BHWQAIIUUMDOKR-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.138729
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4939408
• LogD (pH = 7.4): 0.70688444
• Log P: 0.7988422
• Molar Refractivity: 96.1018 cm^3
• Polarizability: 31.845537 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.95
• LOG S: -2.2
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6