(2S,4S)-N-ethyl-1-(1H-imidazol-2-ylmethyl)-4-[3-(3-methyl-1H-pyrazol-1-yl)propanamido]pyrrolidine-2-carboxamide

• ChemBase ID: 445365
• Molecular Formular: C18H27N7O2
• Molecular Mass: 373.45268
• Monoisotopic Mass: 373.22262314
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCn1nc(cc1)C)Cc1ncc[nH]1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ncc[nH]1)NC(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C18H27N7O2/c1-3-19-18(27)15-10-14(11-24(15)12-16-20-6-7-21-16)22-17(26)5-9-25-8-4-13(2)23-25/h4,6-8,14-15H,3,5,9-12H2,1-2H3,(H,19,27)(H,20,21)(H,22,26)/t14-,15-/m0/s1
• InChIKey: MTZWURSWJDWDKR-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-1-(1H-imidazol-2-ylmethyl)-4-[3-(3-methyl-1H-pyrazol-1-yl)propanamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-1-(1H-imidazol-2-ylmethyl)-4-[3-(3-methylpyrazol-1-yl)propanamido]pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-1-(1H-imidazol-2-ylmethyl)-4-{[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.615824
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8964505
• LogD (pH = 7.4): -1.2533034
• Log P: -1.2262975
• Molar Refractivity: 111.8333 cm^3
• Polarizability: 38.815666 Å^3
• Polar Surface Area: 107.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.97
• LOG S: -2.4
• Polar Surface Area: 107.94 Å^2
• Rotatable Bonds: 8