(2S,4R)-4-amino-1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 575519
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: N1(Cc2c(n3nccc3)cc(cc2C)C)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1c(C)cc(cc1n1cccn1)C)N
• InChI: InChI=1S/C18H25N5O/c1-12-7-13(2)15(16(8-12)23-6-4-5-21-23)11-22-10-14(19)9-17(22)18(24)20-3/h4-8,14,17H,9-11,19H2,1-3H3,(H,20,24)/t14-,17+/m1/s1
• InChIKey: HUAVVGIELGUORM-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-N-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-N-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.727897
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0440085
• LogD (pH = 7.4): -0.66892534
• Log P: 1.285195
• Molar Refractivity: 96.11 cm^3
• Polarizability: 37.359653 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.53
• LOG S: -2.9
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 4