N-[(3R,5S)-5-(diethylcarbamoyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 356339
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2n[nH]cc2)C1)Cc1oc(cc1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1ccc(o1)C)NC(=O)c1n[nH]cc1)CC
• InChI: InChI=1S/C19H27N5O3/c1-4-23(5-2)19(26)17-10-14(21-18(25)16-8-9-20-22-16)11-24(17)12-15-7-6-13(3)27-15/h6-9,14,17H,4-5,10-12H2,1-3H3,(H,20,22)(H,21,25)/t14-,17+/m1/s1
• InChIKey: ILUXEKNRCOOYKJ-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(diethylcarbamoyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(diethylcarbamoyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• Synonyms: (4R)-N,N-diethyl-1-[(5-methyl-2-furyl)methyl]-4-[(1H-pyrazol-3-ylcarbonyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.424431
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.31446722
• LogD (pH = 7.4): 0.67668456
• Log P: 0.73268896
• Molar Refractivity: 103.0301 cm^3
• Polarizability: 38.66612 Å^3
• Polar Surface Area: 94.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.44
• LOG S: -2.86
• Polar Surface Area: 94.47 Å^2
• Rotatable Bonds: 7