2-(1-methyl-1H-pyrrol-3-yl)-1-[1-(pyridin-2-ylmethyl)-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

• ChemBase ID: 337839
• Molecular Formular: C29H30N6O2
• Molecular Mass: 494.5875
• Monoisotopic Mass: 494.24302423
• SMILES: c1(c2c(n(n1)Cc1ncccc1)CCN(C2)C(=O)Cc1cn(cc1)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: Cn1ccc(c1)CC(=O)N1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C29H30N6O2/c1-32-13-9-21(17-32)16-27(36)33-15-11-26-25(20-33)28(31-35(26)19-24-8-4-5-12-30-24)29(37)34-14-10-22-6-2-3-7-23(22)18-34/h2-9,12-13,17H,10-11,14-16,18-20H2,1H3
• InChIKey: OBYAQZPAVCLENN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrrol-3-yl)-1-[1-(pyridin-2-ylmethyl)-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1-methylpyrrol-3-yl)ethanone
• Synonyms: 2-{[5-[(1-methyl-1H-pyrrol-3-yl)acetyl]-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

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4210918
• LogD (pH = 7.4): 2.4742372
• Log P: 2.474962
• Molar Refractivity: 153.8057 cm^3
• Polarizability: 53.563366 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.06
• LOG S: -5.83
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 5