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

• ChemBase ID: 473087
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)C(CC)C)C(=O)N1CCOCC1
• Canonical SMILES: CCC(N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C22H30N4O2/c1-3-17(2)25-10-9-20-19(16-25)21(22(27)24-11-13-28-14-12-24)23-26(20)15-18-7-5-4-6-8-18/h4-8,17H,3,9-16H2,1-2H3
• InChIKey: JABCPQCYCNPBFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-benzyl-5-(butan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC Traditional name: 4-[1-benzyl-5-(sec-butyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• Synonyms: 1-benzyl-5-sec-butyl-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): 0.2469644
• LogD (pH = 7.4): 1.9857175
• Log P: 2.5594115
• Molar Refractivity: 122.6799 cm^3
• Polarizability: 42.267143 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.21
• LOG S: -2.71
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4