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

• ChemBase ID: 339277
• Molecular Formular: C30H29N5O2
• Molecular Mass: 491.58356
• Monoisotopic Mass: 491.23212519
• SMILES: c1(c2c(n(n1)Cc1ncccc1)CCN(C2)C(=O)c1ccc(cc1)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C30H29N5O2/c1-21-9-11-23(12-10-21)29(36)34-17-14-27-26(20-34)28(32-35(27)19-25-8-4-5-15-31-25)30(37)33-16-13-22-6-2-3-7-24(22)18-33/h2-12,15H,13-14,16-20H2,1H3
• InChIKey: ZRXHELUCKKXEFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(4-methylbenzoyl)-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-(4-methylbenzoyl)-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{[5-(4-methylbenzoyl)-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): 3.6507876
• LogD (pH = 7.4): 3.703933
• Log P: 3.704658
• Molar Refractivity: 155.14 cm^3
• Polarizability: 53.800323 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.19
• LOG S: -6.28
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4