(2S,4S)-4-amino-N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-methylpyrrolidine-2-carboxamide

• ChemBase ID: 557811
• Molecular Formular: C15H27N5O
• Molecular Mass: 293.40778
• Monoisotopic Mass: 293.22156051
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)[C@H]1N(C[C@H](C1)N)C
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)[C@@H]1C[C@@H](CN1C)N)C
• InChI: InChI=1S/C15H27N5O/c1-5-6-20-11(3)13(10(2)18-20)8-17-15(21)14-7-12(16)9-19(14)4/h12,14H,5-9,16H2,1-4H3,(H,17,21)/t12-,14-/m0/s1
• InChIKey: IILCXPBPSLGBLW-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.407107
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.339112
• LogD (pH = 7.4): -2.1334655
• Log P: -0.1893444
• Molar Refractivity: 95.5831 cm^3
• Polarizability: 32.525444 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.08
• LOG S: -2.58
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 5