2-[5-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 668671
• Molecular Formular: C27H28N4O3
• Molecular Mass: 456.53622
• Monoisotopic Mass: 456.21614078
• SMILES: c1(c2c(n(n1)C)CCN(C(=O)C1Cc3c(OC1)cccc3)C2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C27H28N4O3/c1-29-23-11-13-31(26(32)21-14-19-7-4-5-9-24(19)34-17-21)16-22(23)25(28-29)27(33)30-12-10-18-6-2-3-8-20(18)15-30/h2-9,21H,10-17H2,1H3
• InChIKey: BTXJHWHANHUGCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.650818
• LogD (pH = 7.4): 2.6508188
• Log P: 2.6508188
• Molar Refractivity: 141.3688 cm^3
• Polarizability: 49.03448 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.38
• LOG S: -5.47
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 2