(2S)-2-amino-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-phenylpropanamide

• ChemBase ID: 493435
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: c1(cn(nc1)C)CN(C(=O)[C@H](Cc1ccccc1)N)CCOC
• Canonical SMILES: COCCN(C(=O)[C@H](Cc1ccccc1)N)Cc1cnn(c1)C
• InChI: InChI=1S/C17H24N4O2/c1-20-12-15(11-19-20)13-21(8-9-23-2)17(22)16(18)10-14-6-4-3-5-7-14/h3-7,11-12,16H,8-10,13,18H2,1-2H3/t16-/m0/s1
• InChIKey: WKRAQXIXIFYGMH-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-phenylpropanamide
• IUPAC Traditional name: (2S)-2-amino-N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-3-phenylpropanamide
• Synonyms: (2S)-2-amino-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5679302
• LogD (pH = 7.4): 0.1261451
• Log P: 0.82338226
• Molar Refractivity: 101.2914 cm^3
• Polarizability: 34.80506 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.74
• LOG S: -2.14
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 8