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

• ChemBase ID: 605384
• Molecular Formular: C25H34N4O5
• Molecular Mass: 470.56126
• Monoisotopic Mass: 470.25292021
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C2)Cc1cc2c(c(c1)OC)OCO2)C(=O)N1CCOCC1
• Canonical SMILES: COc1cc(CN2CCc3c(C2)c(nn3CCC(C)C)C(=O)N2CCOCC2)cc2c1OCO2
• InChI: InChI=1S/C25H34N4O5/c1-17(2)4-7-29-20-5-6-27(14-18-12-21(31-3)24-22(13-18)33-16-34-24)15-19(20)23(26-29)25(30)28-8-10-32-11-9-28/h12-13,17H,4-11,14-16H2,1-3H3
• InChIKey: PKDJDKSINWZRPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.4054348
• LogD (pH = 7.4): 2.3002083
• Log P: 2.3399866
• Molar Refractivity: 139.6408 cm^3
• Polarizability: 49.132298 Å^3
• Polar Surface Area: 78.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.6
• LOG S: -2.65
• Polar Surface Area: 78.29 Å^2
• Rotatable Bonds: 5