N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 529900
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CO
• Canonical SMILES: OC[C@H](Cc1c[nH]c2c1cccc2)NC(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H22N4O2/c24-11-13(9-12-10-20-16-7-3-1-5-14(12)16)21-19(25)18-15-6-2-4-8-17(15)22-23-18/h1,3,5,7,10,13,20,24H,2,4,6,8-9,11H2,(H,21,25)(H,22,23)/t13-/m0/s1
• InChIKey: PSGSODFPZCKRQO-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• Synonyms: N-[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.033615
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.4355016
• LogD (pH = 7.4): 2.4355047
• Log P: 2.4355056
• Molar Refractivity: 97.2788 cm^3
• Polarizability: 37.394974 Å^3
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 1.52
• LOG S: -2.97
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 5