ethyl 1-(cyclopropylmethyl)-5-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 627678
• Molecular Formular: C24H30N4O4
• Molecular Mass: 438.5194
• Monoisotopic Mass: 438.22670546
• SMILES: c12c(nn(c1CCN(C2)C(=O)CN1Cc2c(OCC1)cccc2)CC1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CN1CCOc2c(C1)cccc2)CC1CC1
• InChI: InChI=1S/C24H30N4O4/c1-2-31-24(30)23-19-15-27(10-9-20(19)28(25-23)13-17-7-8-17)22(29)16-26-11-12-32-21-6-4-3-5-18(21)14-26/h3-6,17H,2,7-16H2,1H3
• InChIKey: YCCSDAZVDSGWFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(cyclopropylmethyl)-5-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(cyclopropylmethyl)-5-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 1-(cyclopropylmethyl)-5-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0328575
• LogD (pH = 7.4): 1.8793046
• Log P: 1.9140731
• Molar Refractivity: 131.9525 cm^3
• Polarizability: 46.263966 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.79
• LOG S: -3.63
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 5