1-(2-hydroxyethyl)-N-(1-phenylethyl)-5-[1-(propan-2-yl)piperidin-4-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 575420
• Molecular Formular: C25H37N5O2
• Molecular Mass: 439.59358
• Monoisotopic Mass: 439.29472545
• SMILES: c12c(nn(c1CCN(C2)C1CCN(CC1)C(C)C)CCO)C(=O)NC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C1CCN(CC1)C(C)C)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C25H37N5O2/c1-18(2)28-12-9-21(10-13-28)29-14-11-23-22(17-29)24(27-30(23)15-16-31)25(32)26-19(3)20-7-5-4-6-8-20/h4-8,18-19,21,31H,9-17H2,1-3H3,(H,26,32)
• InChIKey: XDBRCWYNSCWTKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-N-(1-phenylethyl)-5-[1-(propan-2-yl)piperidin-4-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-(2-hydroxyethyl)-5-(1-isopropylpiperidin-4-yl)-N-(1-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-(2-hydroxyethyl)-5-(1-isopropyl-4-piperidinyl)-N-(1-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.166913
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3374424
• LogD (pH = 7.4): -0.38785046
• Log P: 1.7849927
• Molar Refractivity: 140.3469 cm^3
• Polarizability: 49.24442 Å^3
• Polar Surface Area: 73.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.6
• LOG S: -4.12
• Polar Surface Area: 73.63 Å^2
• Rotatable Bonds: 6