(2S)-N-(1H-indazol-4-yl)-2-(methoxymethyl)pyrrolidine-1-carboxamide

• ChemBase ID: 584453
• Molecular Formular: C14H18N4O2
• Molecular Mass: 274.31832
• Monoisotopic Mass: 274.14297584
• SMILES: C(=O)(N1[C@H](COC)CCC1)Nc1c2c([nH]nc2)ccc1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1cccc2c1cn[nH]2
• InChI: InChI=1S/C14H18N4O2/c1-20-9-10-4-3-7-18(10)14(19)16-12-5-2-6-13-11(12)8-15-17-13/h2,5-6,8,10H,3-4,7,9H2,1H3,(H,15,17)(H,16,19)/t10-/m0/s1
• InChIKey: HOIGKCDPDYEGAK-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(1H-indazol-4-yl)-2-(methoxymethyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-N-(1H-indazol-4-yl)-2-(methoxymethyl)pyrrolidine-1-carboxamide
• Synonyms: (2S)-N-1H-indazol-4-yl-2-(methoxymethyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.833254
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0663964
• LogD (pH = 7.4): 1.066398
• Log P: 1.0664136
• Molar Refractivity: 77.6609 cm^3
• Polarizability: 29.824646 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.55
• LOG S: -1.67
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 3