(2S)-3-(1H-indol-3-yl)-2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)propan-1-ol

• ChemBase ID: 757304
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: c1(c2n([C@@H](Cc3c[nH]c4c3cccc4)CO)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: OC[C@@H](n1ccnc1c1nn2c(c1)CNCC2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H22N6O/c27-13-16(9-14-11-23-18-4-2-1-3-17(14)18)25-7-6-22-20(25)19-10-15-12-21-5-8-26(15)24-19/h1-4,6-7,10-11,16,21,23,27H,5,8-9,12-13H2/t16-/m0/s1
• InChIKey: JHYKWFKOTVXVOG-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)propan-1-ol
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)propan-1-ol
• Synonyms: (2R)-3-(1H-indol-3-yl)-2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.980572
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.66807014
• LogD (pH = 7.4): 1.1372079
• Log P: 1.7053189
• Molar Refractivity: 125.1156 cm^3
• Polarizability: 41.25962 Å^3
• Polar Surface Area: 83.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.03
• LOG S: -2.12
• Polar Surface Area: 83.69 Å^2
• Rotatable Bonds: 5