(2R)-2-amino-3-(furan-2-yl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide

• ChemBase ID: 323408
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: C(=O)(N(Cc1ccc(n2nccc2)cc1)C)[C@@H](Cc1occc1)N
• Canonical SMILES: CN(C(=O)[C@@H](Cc1ccco1)N)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C18H20N4O2/c1-21(18(23)17(19)12-16-4-2-11-24-16)13-14-5-7-15(8-6-14)22-10-3-9-20-22/h2-11,17H,12-13,19H2,1H3/t17-/m1/s1
• InChIKey: VGWNUTZHCFVZPG-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(furan-2-yl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide
• IUPAC Traditional name: (2R)-2-amino-3-(furan-2-yl)-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}propanamide
• Synonyms: 3-(2-furyl)-N~1~-methyl-N~1~-[4-(1H-pyrazol-1-yl)benzyl]-D-alaninamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.815062
• LogD (pH = 7.4): 0.8594784
• Log P: 1.3598614
• Molar Refractivity: 92.2075 cm^3
• Polarizability: 35.79955 Å^3
• Polar Surface Area: 77.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.62
• LOG S: -2.95
• Polar Surface Area: 77.29 Å^2
• Rotatable Bonds: 6