5-methoxy-3-{[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-indazole

• ChemBase ID: 844999
• Molecular Formular: C19H24N4OS
• Molecular Mass: 356.48506
• Monoisotopic Mass: 356.16708241
• SMILES: c1(n[nH]c2c1cc(cc2)OC)CN1CCN(Cc2sccc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)CN1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H24N4OS/c1-24-15-5-6-18-17(12-15)19(21-20-18)14-23-8-3-7-22(9-10-23)13-16-4-2-11-25-16/h2,4-6,11-12H,3,7-10,13-14H2,1H3,(H,20,21)
• InChIKey: DMHYSFZDBSAACN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-3-{[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-indazole
• IUPAC Traditional name: 5-methoxy-3-{[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-indazole
• Synonyms: 5-methoxy-3-{[4-(2-thienylmethyl)-1,4-diazepan-1-yl]methyl}-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.078667
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.47550112
• LogD (pH = 7.4): 1.157213
• Log P: 2.7059388
• Molar Refractivity: 102.9748 cm^3
• Polarizability: 40.620888 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.35
• LOG S: -2.8
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 5