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

• ChemBase ID: 495495
• Molecular Formular: C23H31N5O2
• Molecular Mass: 409.52454
• Monoisotopic Mass: 409.24777526
• SMILES: c1(c2c(n(n1)C)CCN(C2)CCN1CCOCC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CN(CCN1CCOCC1)CC2)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H31N5O2/c1-25-21-7-8-27(11-10-26-12-14-30-15-13-26)17-20(21)22(24-25)23(29)28-9-6-18-4-2-3-5-19(18)16-28/h2-5H,6-17H2,1H3
• InChIKey: VDFPCAJCYZRIHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-methyl-5-[2-(morpholin-4-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{1-methyl-5-[2-(morpholin-4-yl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-({1-methyl-5-[2-(4-morpholinyl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}carbonyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7382635
• LogD (pH = 7.4): 0.9303568
• Log P: 1.3220392
• Molar Refractivity: 130.3172 cm^3
• Polarizability: 44.904587 Å^3
• Polar Surface Area: 53.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.51
• LOG S: -1.55
• Polar Surface Area: 53.84 Å^2
• Rotatable Bonds: 4