2-[5-benzyl-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 348323
• Molecular Formular: C29H29N5O
• Molecular Mass: 463.57346
• Monoisotopic Mass: 463.23721057
• SMILES: c1(c2c(n(n1)Cc1ncccc1)CCN(C2)Cc1ccccc1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccccc1)Cc1ccccn1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C29H29N5O/c35-29(33-17-13-23-10-4-5-11-24(23)19-33)28-26-21-32(18-22-8-2-1-3-9-22)16-14-27(26)34(31-28)20-25-12-6-7-15-30-25/h1-12,15H,13-14,16-21H2
• InChIKey: SWJJPIFIFOUJII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1484725
• LogD (pH = 7.4): 3.6433768
• Log P: 3.834641
• Molar Refractivity: 149.7697 cm^3
• Polarizability: 52.505604 Å^3
• Polar Surface Area: 54.26 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 3.64
• LOG S: -5.05
• Polar Surface Area: 54.26 Å^2