(2S,4S)-4-amino-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 859181
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: N1(C(=O)c2c(n[nH]c2)C2CCCCC2)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1c[nH]nc1C1CCCCC1)N
• InChI: InChI=1S/C16H25N5O2/c1-18-15(22)13-7-11(17)9-21(13)16(23)12-8-19-20-14(12)10-5-3-2-4-6-10/h8,10-11,13H,2-7,9,17H2,1H3,(H,18,22)(H,19,20)/t11-,13-/m0/s1
• InChIKey: LJNNEKPJQOOZAZ-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-N-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.125301
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.8615577
• LogD (pH = 7.4): -1.659437
• Log P: -0.010826906
• Molar Refractivity: 87.4761 cm^3
• Polarizability: 33.3059 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.71
• LOG S: -2.23
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 3