5-(2-methylpropyl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 738583
• Molecular Formular: C25H31N5O
• Molecular Mass: 417.54654
• Monoisotopic Mass: 417.25286064
• SMILES: c12c(nn(c1CCN(C2)CC(C)C)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: CC(CN1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C25H31N5O/c1-19(2)17-29-14-12-23-22(18-29)24(25(31)27-16-21-10-6-7-13-26-21)28-30(23)15-11-20-8-4-3-5-9-20/h3-10,13,19H,11-12,14-18H2,1-2H3,(H,27,31)
• InChIKey: JZIVDENYGZFEKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylpropyl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-(2-methylpropyl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-isobutyl-1-(2-phenylethyl)-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.955088
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.93467015
• LogD (pH = 7.4): 2.7114182
• Log P: 3.3795676
• Molar Refractivity: 135.45 cm^3
• Polarizability: 47.24227 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.24
• LOG S: -6.1
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7