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

• ChemBase ID: 666243
• Molecular Formular: C27H26N6O2
• Molecular Mass: 466.53434
• Monoisotopic Mass: 466.2117241
• SMILES: c1(c2c(n(n1)C)CCN(C(=O)c1c(c3ncc[nH]3)cccc1)C2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1ccccc1c1[nH]ccn1)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C27H26N6O2/c1-31-23-11-15-33(26(34)21-9-5-4-8-20(21)25-28-12-13-29-25)17-22(23)24(30-31)27(35)32-14-10-18-6-2-3-7-19(18)16-32/h2-9,12-13H,10-11,14-17H2,1H3,(H,28,29)
• InChIKey: XJQJFGOUNMRWBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.354223
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9437197
• LogD (pH = 7.4): 2.4903305
• Log P: 2.5092642
• Molar Refractivity: 156.2217 cm^3
• Polarizability: 50.425117 Å^3
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.43
• LOG S: -6.67
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 3