(2S,4R)-4-amino-1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 329303
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1c[nH]nc1c1cc(C)ccc1C)N
• InChI: InChI=1S/C18H25N5O/c1-11-4-5-12(2)15(6-11)17-13(8-21-22-17)9-23-10-14(19)7-16(23)18(24)20-3/h4-6,8,14,16H,7,9-10,19H2,1-3H3,(H,20,24)(H,21,22)/t14-,16+/m1/s1
• InChIKey: UCZRHKFQRWAYCI-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-N-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.455805
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6172898
• LogD (pH = 7.4): -0.40705872
• Log P: 1.5366361
• Molar Refractivity: 96.1999 cm^3
• Polarizability: 38.048237 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.13
• LOG S: -2.55
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 4