1-(1-benzothiophen-2-yl)-2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethan-1-ol

• ChemBase ID: 358247
• Molecular Formular: C20H21N5OS
• Molecular Mass: 379.47864
• Monoisotopic Mass: 379.14668132
• SMILES: c1(nn2c(c1)CNCCC2)c1n(CC(c2sc3c(c2)cccc3)O)ccn1
• Canonical SMILES: OC(c1cc2c(s1)cccc2)Cn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H21N5OS/c26-17(19-10-14-4-1-2-5-18(14)27-19)13-24-9-7-22-20(24)16-11-15-12-21-6-3-8-25(15)23-16/h1-2,4-5,7,9-11,17,21,26H,3,6,8,12-13H2
• InChIKey: NWXURFDEULNYQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzothiophen-2-yl)-2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 1-(1-benzothiophen-2-yl)-2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)ethanol
• Synonyms: 1-(1-benzothien-2-yl)-2-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-imidazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.487758
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6969204
• LogD (pH = 7.4): 0.93704265
• Log P: 2.3863196
• Molar Refractivity: 127.2637 cm^3
• Polarizability: 42.28995 Å^3
• Polar Surface Area: 67.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.28
• LOG S: -2.91
• Polar Surface Area: 67.9 Å^2
• Rotatable Bonds: 4