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

• ChemBase ID: 736071
• Molecular Formular: C25H32N6O2
• Molecular Mass: 448.56058
• Monoisotopic Mass: 448.25867429
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1[nH]c(nc1C)CC)C(=O)N1CCOCC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C25H32N6O2/c1-3-23-26-18(2)21(27-23)17-29-10-9-22-20(16-29)24(25(32)30-11-13-33-14-12-30)28-31(22)15-19-7-5-4-6-8-19/h4-8H,3,9-17H2,1-2H3,(H,26,27)
• InChIKey: KTGPEDGDWLZGLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.463177
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.15047257
• LogD (pH = 7.4): 1.5946214
• Log P: 1.7444812
• Molar Refractivity: 140.0925 cm^3
• Polarizability: 48.525444 Å^3
• Polar Surface Area: 79.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.67
• LOG S: -4.45
• Polar Surface Area: 79.28 Å^2
• Rotatable Bonds: 5