(2R)-2-amino-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,4-dimethylpentanamide

• ChemBase ID: 667714
• Molecular Formular: C17H23FN4O
• Molecular Mass: 318.3891232
• Monoisotopic Mass: 318.1855896
• SMILES: n1(ncc(c1)CN(C(=O)[C@@H](CC(C)C)N)C)c1ccc(cc1)F
• Canonical SMILES: CC(C[C@H](C(=O)N(Cc1cnn(c1)c1ccc(cc1)F)C)N)C
• InChI: InChI=1S/C17H23FN4O/c1-12(2)8-16(19)17(23)21(3)10-13-9-20-22(11-13)15-6-4-14(18)5-7-15/h4-7,9,11-12,16H,8,10,19H2,1-3H3/t16-/m1/s1
• InChIKey: OQQMTBAXWVCBGV-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,4-dimethylpentanamide
• IUPAC Traditional name: (2R)-2-amino-N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N,4-dimethylpentanamide
• Synonyms: N~1~-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N~1~-methyl-D-leucinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.40653294
• LogD (pH = 7.4): 1.2086796
• Log P: 2.268802
• Molar Refractivity: 88.9772 cm^3
• Polarizability: 34.518642 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.03
• LOG S: -3.26
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 6