3-(5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase ID: 397099
• Molecular Formular: C15H17N3OS
• Molecular Mass: 287.37998
• Monoisotopic Mass: 287.10923318
• SMILES: c12n(cnc2)CCCN(C1)Cc1scc(C#CCO)c1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C15H17N3OS/c19-6-1-3-13-7-15(20-11-13)10-17-4-2-5-18-12-16-8-14(18)9-17/h7-8,11-12,19H,2,4-6,9-10H2
• InChIKey: VTRCHZSVEJBSLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC Traditional name: 3-(5-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}thiophen-3-yl)prop-2-yn-1-ol
• Synonyms: 3-[5-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylmethyl)-3-thienyl]prop-2-yn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.091495
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.66181266
• LogD (pH = 7.4): 0.7962032
• Log P: 1.1721332
• Molar Refractivity: 79.1764 cm^3
• Polarizability: 30.348475 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.75
• LOG S: -0.93
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 4