4-{[1-benzyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-methyl-1H-pyrazole

• ChemBase ID: 321994
• Molecular Formular: C23H28N6O
• Molecular Mass: 404.50802
• Monoisotopic Mass: 404.23245955
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1cn(nc1)C)C(=O)N1CCCC1
• Canonical SMILES: Cn1ncc(c1)CN1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H28N6O/c1-26-14-19(13-24-26)15-27-12-9-21-20(17-27)22(23(30)28-10-5-6-11-28)25-29(21)16-18-7-3-2-4-8-18/h2-4,7-8,13-14H,5-6,9-12,15-17H2,1H3
• InChIKey: AABUSQQWKZSQFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-benzyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-methyl-1H-pyrazole
• IUPAC Traditional name: 4-{[1-benzyl-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-methylpyrazole
• Synonyms: 1-benzyl-5-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0115193
• LogD (pH = 7.4): 1.9900507
• Log P: 2.0401373
• Molar Refractivity: 140.971 cm^3
• Polarizability: 44.211075 Å^3
• Polar Surface Area: 59.19 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: 1.41
• LOG S: -4.0
• Polar Surface Area: 59.19 Å^2
• Rotatable Bonds: 5