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

• ChemBase ID: 494527
• Molecular Formular: C25H32N6O2
• Molecular Mass: 448.56058
• Monoisotopic Mass: 448.25867429
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)Cc1nc(c[nH]1)C)C(=O)N1CCOCC1
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C25H32N6O2/c1-19-16-26-23(27-19)18-29-11-9-22-21(17-29)24(25(32)30-12-14-33-15-13-30)28-31(22)10-5-8-20-6-3-2-4-7-20/h2-4,6-7,16H,5,8-15,17-18H2,1H3,(H,26,27)
• InChIKey: JUGRFSRURAAINJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.010311
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1065527
• LogD (pH = 7.4): 1.7836871
• Log P: 1.8072758
• Molar Refractivity: 139.8304 cm^3
• Polarizability: 48.529488 Å^3
• Polar Surface Area: 79.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.63
• LOG S: -4.79
• Polar Surface Area: 79.28 Å^2
• Rotatable Bonds: 7