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

• ChemBase ID: 372288
• Molecular Formular: C24H27N5O
• Molecular Mass: 401.50408
• Monoisotopic Mass: 401.22156051
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1cnccc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1cccnc1)Cc1ccccc1)N1CCCC1
• InChI: InChI=1S/C24H27N5O/c30-24(28-12-4-5-13-28)23-21-18-27(16-20-9-6-11-25-15-20)14-10-22(21)29(26-23)17-19-7-2-1-3-8-19/h1-3,6-9,11,15H,4-5,10,12-14,16-18H2
• InChIKey: JQRHLHSPQSYZBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-benzyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyridine
• IUPAC Traditional name: 3-{[1-benzyl-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyridine
• Synonyms: 1-benzyl-5-(3-pyridinylmethyl)-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): 1.2601134
• LogD (pH = 7.4): 2.3303351
• Log P: 2.394605
• Molar Refractivity: 129.9107 cm^3
• Polarizability: 44.74375 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.8
• LOG S: -3.72
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5