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

• ChemBase ID: 823206
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)Cc1ccccc1)NC(=O)[C@H]1N(CCC1)C
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)[C@@H]1CCCN1C)nn2Cc1ccccc1)C
• InChI: InChI=1S/C23H28N4O2/c1-16(2)29-20-13-7-11-18-21(20)22(24-23(28)19-12-8-14-26(19)3)25-27(18)15-17-9-5-4-6-10-17/h4-7,9-11,13,16,19H,8,12,14-15H2,1-3H3,(H,24,25,28)/t19-/m0/s1
• InChIKey: XQZDPVBVRILOLY-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.057618
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.390002
• LogD (pH = 7.4): 3.885094
• Log P: 4.1015887
• Molar Refractivity: 127.4241 cm^3
• Polarizability: 45.261932 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.44
• LOG S: -5.0
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6