4-(hydroxymethyl)-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}azepan-4-ol

• ChemBase ID: 834107
• Molecular Formular: C15H24N4O3
• Molecular Mass: 308.37606
• Monoisotopic Mass: 308.18484065
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1n[nH]c2c1CN(C)CC2
• InChI: InChI=1S/C15H24N4O3/c1-18-7-3-12-11(9-18)13(17-16-12)14(21)19-6-2-4-15(22,10-20)5-8-19/h20,22H,2-10H2,1H3,(H,16,17)
• InChIKey: NLJODJMYOCBIIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}azepan-4-ol
• IUPAC Traditional name: 4-(hydroxymethyl)-1-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}azepan-4-ol
• Synonyms: 4-(hydroxymethyl)-1-[(5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]-4-azepanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.906667
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8723185
• LogD (pH = 7.4): -1.4645455
• Log P: -1.2970536
• Molar Refractivity: 84.6362 cm^3
• Polarizability: 31.518295 Å^3
• Polar Surface Area: 92.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -2.77
• LOG S: -0.39
• Polar Surface Area: 92.69 Å^2
• Rotatable Bonds: 2