(2S,4R)-4-amino-N,N-diethyl-1-(3-methyl-1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 820368
• Molecular Formular: C14H23N5O2
• Molecular Mass: 293.36472
• Monoisotopic Mass: 293.185175
• SMILES: N1(C(=O)c2[nH]nc(c2)C)[C@H](C(=O)N(CC)CC)C[C@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1[nH]nc(c1)C)N)CC
• InChI: InChI=1S/C14H23N5O2/c1-4-18(5-2)14(21)12-7-10(15)8-19(12)13(20)11-6-9(3)16-17-11/h6,10,12H,4-5,7-8,15H2,1-3H3,(H,16,17)/t10-,12+/m1/s1
• InChIKey: PGANVEARMPDRNV-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.915359
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.1173396
• LogD (pH = 7.4): -2.9146924
• Log P: -1.6165497
• Molar Refractivity: 80.5453 cm^3
• Polarizability: 30.358727 Å^3
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -2.02
• LOG S: -0.93
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 4