(2S)-N-[1-benzyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-2-(methylamino)propanamide

• ChemBase ID: 572859
• Molecular Formular: C23H23N5O2
• Molecular Mass: 401.46102
• Monoisotopic Mass: 401.185175
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)Cc1ccccc1)NC(=O)[C@@H](NC)C
• Canonical SMILES: CN[C@H](C(=O)Nc1nn(c2c1c(ccc2)Oc1cccnc1)Cc1ccccc1)C
• InChI: InChI=1S/C23H23N5O2/c1-16(24-2)23(29)26-22-21-19(28(27-22)15-17-8-4-3-5-9-17)11-6-12-20(21)30-18-10-7-13-25-14-18/h3-14,16,24H,15H2,1-2H3,(H,26,27,29)/t16-/m0/s1
• InChIKey: HLJUHFPLMBGFBP-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[1-benzyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-2-(methylamino)propanamide
• IUPAC Traditional name: (2S)-N-[1-benzyl-4-(pyridin-3-yloxy)indazol-3-yl]-2-(methylamino)propanamide
• Synonyms: N~1~-[1-benzyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-N~2~-methyl-L-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.062746
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.53048587
• LogD (pH = 7.4): 2.2679234
• Log P: 3.3364544
• Molar Refractivity: 127.7903 cm^3
• Polarizability: 45.534702 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.24
• LOG S: -4.89
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 7