(2S,4S)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N,N-diethyl-4-(1-methylcyclopropaneamido)pyrrolidine-2-carboxamide

• ChemBase ID: 695929
• Molecular Formular: C20H33N5O2
• Molecular Mass: 375.50832
• Monoisotopic Mass: 375.26342532
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)C2(CC2)C)C1)Cc1c(nn(c1)C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1cn(nc1C)C)NC(=O)C1(C)CC1)CC
• InChI: InChI=1S/C20H33N5O2/c1-6-24(7-2)18(26)17-10-16(21-19(27)20(4)8-9-20)13-25(17)12-15-11-23(5)22-14(15)3/h11,16-17H,6-10,12-13H2,1-5H3,(H,21,27)/t16-,17-/m0/s1
• InChIKey: APSFQDZNYLODFH-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N,N-diethyl-4-(1-methylcyclopropaneamido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-N,N-diethyl-4-(1-methylcyclopropaneamido)pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N,N-diethyl-4-{[(1-methylcyclopropyl)carbonyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.525436
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29524484
• LogD (pH = 7.4): 0.7616938
• Log P: 0.823713
• Molar Refractivity: 116.8987 cm^3
• Polarizability: 40.775505 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: 0.02
• LOG S: -3.27
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 7