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

• ChemBase ID: 650968
• Molecular Formular: C24H23N5O2
• Molecular Mass: 413.47172
• Monoisotopic Mass: 413.185175
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)Cc1ccccc1)NC(=O)[C@H](C1CC1)N
• Canonical SMILES: N[C@H](C(=O)Nc1nn(c2c1c(ccc2)Oc1cccnc1)Cc1ccccc1)C1CC1
• InChI: InChI=1S/C24H23N5O2/c25-22(17-11-12-17)24(30)27-23-21-19(29(28-23)15-16-6-2-1-3-7-16)9-4-10-20(21)31-18-8-5-13-26-14-18/h1-10,13-14,17,22H,11-12,15,25H2,(H,27,28,30)/t22-/m0/s1
• InChIKey: OQKXPQQYEYXQKT-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-[1-benzyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-2-cyclopropylacetamide
• IUPAC Traditional name: (2S)-2-amino-N-[1-benzyl-4-(pyridin-3-yloxy)indazol-3-yl]-2-cyclopropylacetamide
• Synonyms: (2S)-2-amino-N-[1-benzyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-2-cyclopropylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.057693
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6581056
• LogD (pH = 7.4): 2.3470821
• Log P: 3.3276432
• Molar Refractivity: 130.2091 cm^3
• Polarizability: 46.644974 Å^3
• Polar Surface Area: 95.06 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: 3.23
• LOG S: -4.97
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 7