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

• ChemBase ID: 594417
• Molecular Formular: C28H29N5O2
• Molecular Mass: 467.56216
• Monoisotopic Mass: 467.23212519
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(cc1)O)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: Oc1ccc(cc1)CN1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C28H29N5O2/c34-24-11-9-22(10-12-24)19-32-16-14-26-25(20-32)27(28(35)30-18-23-8-4-5-15-29-23)31-33(26)17-13-21-6-2-1-3-7-21/h1-12,15,34H,13-14,16-20H2,(H,30,35)
• InChIKey: PULGYBKUXFJSST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.490549
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1079812
• LogD (pH = 7.4): 3.4288166
• Log P: 3.5561721
• Molar Refractivity: 148.2993 cm^3
• Polarizability: 51.91065 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.1
• LOG S: -6.32
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 8