(2R)-2-amino-N-[1-benzyl-4-(morpholin-4-yl)-1H-indazol-3-yl]propanamide

• ChemBase ID: 771691
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(c2c(n(n1)Cc1ccccc1)cccc2N1CCOCC1)NC(=O)[C@H](N)C
• Canonical SMILES: C[C@H](C(=O)Nc1nn(c2c1c(ccc2)N1CCOCC1)Cc1ccccc1)N
• InChI: InChI=1S/C21H25N5O2/c1-15(22)21(27)23-20-19-17(25-10-12-28-13-11-25)8-5-9-18(19)26(24-20)14-16-6-3-2-4-7-16/h2-9,15H,10-14,22H2,1H3,(H,23,24,27)/t15-/m1/s1
• InChIKey: WDKZPCXCAVHWFS-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-N-[1-benzyl-4-(morpholin-4-yl)-1H-indazol-3-yl]propanamide
• IUPAC Traditional name: (2R)-2-amino-N-[1-benzyl-4-(morpholin-4-yl)indazol-3-yl]propanamide
• Synonyms: N~1~-(1-benzyl-4-morpholin-4-yl-1H-indazol-3-yl)-D-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.124805
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.041913684
• LogD (pH = 7.4): 1.6268705
• Log P: 2.5108025
• Molar Refractivity: 122.4349 cm^3
• Polarizability: 42.713055 Å^3
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.07
• LOG S: -2.88
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 5