4-[1-(3-methylbutyl)-1H-1,3-benzodiazol-2-yl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 525101
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c1(n(c2c(n1)cccc2)CCC(C)C)C1c2c(NC(=O)C1)n[nH]c2
• Canonical SMILES: CC(CCn1c(nc2c1cccc2)C1CC(=O)Nc2c1c[nH]n2)C
• InChI: InChI=1S/C18H21N5O/c1-11(2)7-8-23-15-6-4-3-5-14(15)20-18(23)12-9-16(24)21-17-13(12)10-19-22-17/h3-6,10-12H,7-9H2,1-2H3,(H2,19,21,22,24)
• InChIKey: IFMOQYWXAQBTNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(3-methylbutyl)-1H-1,3-benzodiazol-2-yl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 4-[1-(3-methylbutyl)-1,3-benzodiazol-2-yl]-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 4-[1-(3-methylbutyl)-1H-benzimidazol-2-yl]-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.499622
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.957197
• LogD (pH = 7.4): 3.0767007
• Log P: 3.0785136
• Molar Refractivity: 94.5111 cm^3
• Polarizability: 36.163498 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.93
• LOG S: -4.06
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4