methyl 3-{[1-(cyclopropylmethyl)-5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate

• ChemBase ID: 834629
• Molecular Formular: C24H30N4O4
• Molecular Mass: 438.5194
• Monoisotopic Mass: 438.22670546
• SMILES: c12c(nn(c1CCN(C2)Cc1cc2c(OCC2)cc1)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)Cc1ccc2c(c1)CCO2)CC1CC1
• InChI: InChI=1S/C24H30N4O4/c1-31-22(29)6-9-25-24(30)23-19-15-27(10-7-20(19)28(26-23)14-16-2-3-16)13-17-4-5-21-18(12-17)8-11-32-21/h4-5,12,16H,2-3,6-11,13-15H2,1H3,(H,25,30)
• InChIKey: MRHONXMXFXSUAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[1-(cyclopropylmethyl)-5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• IUPAC Traditional name: methyl 3-{[1-(cyclopropylmethyl)-5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• Synonyms: methyl N-{[1-(cyclopropylmethyl)-5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.10705
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.30413365
• LogD (pH = 7.4): 1.6455836
• Log P: 1.7820152
• Molar Refractivity: 132.2852 cm^3
• Polarizability: 45.921146 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.56
• LOG S: -5.24
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 8