3-cyclobutyl-5-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 441556
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3CC2)C2CCC2)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C21H23N3O3/c1-12-15-7-6-14(26-2)10-18(15)27-20(12)21(25)24-9-8-17-16(11-24)19(23-22-17)13-4-3-5-13/h6-7,10,13H,3-5,8-9,11H2,1-2H3,(H,22,23)
• InChIKey: VDSPKSZOXGMCRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclobutyl-5-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 3-cyclobutyl-5-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-cyclobutyl-5-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.372419
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8212616
• LogD (pH = 7.4): 2.8216877
• Log P: 2.8216932
• Molar Refractivity: 103.342 cm^3
• Polarizability: 39.575447 Å^3
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -3.74
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 3