5-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 360964
• Molecular Formular: C13H21N5O3
• Molecular Mass: 295.33754
• Monoisotopic Mass: 295.16443956
• SMILES: c12c(n[nH]c1CCN(C2)CC1(O)CNCCOC1)C(=O)N
• Canonical SMILES: NC(=O)c1n[nH]c2c1CN(CC2)CC1(O)CNCCOC1
• InChI: InChI=1S/C13H21N5O3/c14-12(19)11-9-5-18(3-1-10(9)16-17-11)7-13(20)6-15-2-4-21-8-13/h15,20H,1-8H2,(H2,14,19)(H,16,17)
• InChIKey: WTQIRTXUHVDDCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.204908
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.978434
• LogD (pH = 7.4): -3.935344
• Log P: -2.634027
• Molar Refractivity: 77.943 cm^3
• Polarizability: 29.458023 Å^3
• Polar Surface Area: 116.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -1.79
• LOG S: -0.05
• Polar Surface Area: 116.5 Å^2
• Rotatable Bonds: 3