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

• ChemBase ID: 456074
• Molecular Formular: C16H23F2N5O3
• Molecular Mass: 371.3823264
• Monoisotopic Mass: 371.17689606
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2nn(cc2)C(F)F)C1)C(=O)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)C)NC(=O)c1ccn(n1)C(F)F)CC
• InChI: InChI=1S/C16H23F2N5O3/c1-4-21(5-2)15(26)13-8-11(9-22(13)10(3)24)19-14(25)12-6-7-23(20-12)16(17)18/h6-7,11,13,16H,4-5,8-9H2,1-3H3,(H,19,25)/t11-,13+/m1/s1
• InChIKey: ZKNRWCGAOXNERF-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.138501
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.025736224
• LogD (pH = 7.4): 0.025736477
• Log P: 0.025736552
• Molar Refractivity: 100.373 cm^3
• Polarizability: 33.465176 Å^3
• Polar Surface Area: 87.54 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: -1.31
• LOG S: -2.1
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 6