4-{1-benzyl-5-[3-(furan-2-yl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine

• ChemBase ID: 321286
• Molecular Formular: C29H28N4O4
• Molecular Mass: 496.55702
• Monoisotopic Mass: 496.2110554
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)C(=O)c1cc(c2occc2)ccc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1cccc(c1)c1ccco1)Cc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C29H28N4O4/c34-28(23-9-4-8-22(18-23)26-10-5-15-37-26)32-12-11-25-24(20-32)27(29(35)31-13-16-36-17-14-31)30-33(25)19-21-6-2-1-3-7-21/h1-10,15,18H,11-14,16-17,19-20H2
• InChIKey: AMBITGKRIXXGCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-benzyl-5-[3-(furan-2-yl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine
• IUPAC Traditional name: 4-{1-benzyl-5-[3-(furan-2-yl)benzoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine
• Synonyms: 1-benzyl-5-[3-(2-furyl)benzoyl]-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0520463
• LogD (pH = 7.4): 3.052047
• Log P: 3.052047
• Molar Refractivity: 151.4573 cm^3
• Polarizability: 53.694057 Å^3
• Polar Surface Area: 80.81 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: 3.15
• LOG S: -5.53
• Polar Surface Area: 80.81 Å^2
• Rotatable Bonds: 5