5-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 740134
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(cc2c(c1)OCCCO2)OC)C(C)C
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCc2c(C1)c(n[nH]2)C(C)C
• InChI: InChI=1S/C20H27N3O3/c1-13(2)20-15-12-23(6-5-16(15)21-22-20)11-14-9-18-19(10-17(14)24-3)26-8-4-7-25-18/h9-10,13H,4-8,11-12H2,1-3H3,(H,21,22)
• InChIKey: UUPRAUCAKKPNSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 3-isopropyl-5-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-isopropyl-5-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.730864
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1586808
• LogD (pH = 7.4): 2.370163
• Log P: 2.464801
• Molar Refractivity: 102.2771 cm^3
• Polarizability: 38.92028 Å^3
• Polar Surface Area: 59.61 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: 2.84
• LOG S: -3.22
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 4