2-(2-{[1-ethyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-pyrrol-1-yl)pyridine

• ChemBase ID: 322632
• Molecular Formular: C23H28N6O
• Molecular Mass: 404.50802
• Monoisotopic Mass: 404.23245955
• SMILES: c1(c2c(n(n1)CC)CCN(C2)Cc1n(c2ncccc2)ccc1)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)Cc1cccn1c1ccccn1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H28N6O/c1-2-29-20-10-15-26(16-18-8-7-14-28(18)21-9-3-4-11-24-21)17-19(20)22(25-29)23(30)27-12-5-6-13-27/h3-4,7-9,11,14H,2,5-6,10,12-13,15-17H2,1H3
• InChIKey: PRAWBGKSBCGBHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[1-ethyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-pyrrol-1-yl)pyridine
• IUPAC Traditional name: 2-(2-{[1-ethyl-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrrol-1-yl)pyridine
• Synonyms: 1-ethyl-5-{[1-(2-pyridinyl)-1H-pyrrol-2-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): 1.211235
• LogD (pH = 7.4): 2.4117613
• Log P: 2.502917
• Molar Refractivity: 139.9901 cm^3
• Polarizability: 44.301964 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: 1.79
• LOG S: -4.28
• Polar Surface Area: 59.19 Å^2
• Rotatable Bonds: 4