5-methoxy-2-[5-(prop-2-ene-1-sulfonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 835299
• Molecular Formular: C18H21N5O3S
• Molecular Mass: 387.45604
• Monoisotopic Mass: 387.13651056
• SMILES: c1(c2nc3c([nH]2)ccc(c3)OC)nn2c(c1)CN(S(=O)(=O)CC=C)CCC2
• Canonical SMILES: C=CCS(=O)(=O)N1CCCn2c(C1)cc(n2)c1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C18H21N5O3S/c1-3-9-27(24,25)22-7-4-8-23-13(12-22)10-17(21-23)18-19-15-6-5-14(26-2)11-16(15)20-18/h3,5-6,10-11H,1,4,7-9,12H2,2H3,(H,19,20)
• InChIKey: WCVGPUVIKTUSFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-[5-(prop-2-ene-1-sulfonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-methoxy-2-[5-(prop-2-ene-1-sulfonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-1,3-benzodiazole
• Synonyms: 5-(allylsulfonyl)-2-(5-methoxy-1H-benzimidazol-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.545372
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2579496
• LogD (pH = 7.4): 1.2947503
• Log P: 1.2955183
• Molar Refractivity: 123.54 cm^3
• Polarizability: 41.47278 Å^3
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.17
• LOG S: -3.88
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 4