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

• ChemBase ID: 413244
• Molecular Formular: C26H29N5O2
• Molecular Mass: 443.54076
• Monoisotopic Mass: 443.23212519
• SMILES: c1(c2c(n(n1)Cc1ccncc1)CCN(C2)Cc1cc2c(OCC2)cc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccc2c(c1)CCO2)Cc1ccncc1)N1CCCC1
• InChI: InChI=1S/C26H29N5O2/c32-26(30-11-1-2-12-30)25-22-18-29(16-20-3-4-24-21(15-20)8-14-33-24)13-7-23(22)31(28-25)17-19-5-9-27-10-6-19/h3-6,9-10,15H,1-2,7-8,11-14,16-18H2
• InChIKey: WXMGFIFUXCAMQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-1-yl]methyl}pyridine
• IUPAC Traditional name: 4-{[5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-1-yl]methyl}pyridine
• Synonyms: 5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(4-pyridinylmethyl)-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6666059
• LogD (pH = 7.4): 2.1468093
• Log P: 2.276822
• Molar Refractivity: 139.6835 cm^3
• Polarizability: 48.29397 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.85
• LOG S: -4.06
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 5