(2S,4S)-4-amino-N-[1-benzyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-1-methylpyrrolidine-2-carboxamide

• ChemBase ID: 747549
• Molecular Formular: C23H29N5O2
• Molecular Mass: 407.50866
• Monoisotopic Mass: 407.23212519
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)Cc1ccccc1)NC(=O)[C@H]1N(C[C@H](C1)N)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)Nc1nn(c2c1c(ccc2)OC(C)C)Cc1ccccc1)C
• InChI: InChI=1S/C23H29N5O2/c1-15(2)30-20-11-7-10-18-21(20)22(25-23(29)19-12-17(24)14-27(19)3)26-28(18)13-16-8-5-4-6-9-16/h4-11,15,17,19H,12-14,24H2,1-3H3,(H,25,26,29)/t17-,19-/m0/s1
• InChIKey: CFMBHBFDKUOCSI-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-[1-benzyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-1-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-(1-benzyl-4-isopropoxyindazol-3-yl)-1-methylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N-(1-benzyl-4-isopropoxy-1H-indazol-3-yl)-1-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.065644
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.18398552
• LogD (pH = 7.4): 0.90824735
• Log P: 2.7214875
• Molar Refractivity: 130.3995 cm^3
• Polarizability: 46.785812 Å^3
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.52
• LOG S: -4.32
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 6