5-methyl-N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 508876
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NCCCc1nc2c(o1)cc(cc2)C
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)NCCCc1nc2c(o1)cc(cc2)C
• InChI: InChI=1S/C19H23N5O2/c1-12-5-6-15-16(10-12)26-17(21-15)4-3-8-20-19(25)18-13-11-24(2)9-7-14(13)22-23-18/h5-6,10H,3-4,7-9,11H2,1-2H3,(H,20,25)(H,22,23)
• InChIKey: HRABADNETDLFHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-methyl-N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-methyl-N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.032669
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.054240208
• LogD (pH = 7.4): 1.3954109
• Log P: 1.503411
• Molar Refractivity: 100.289 cm^3
• Polarizability: 38.436592 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.87
• LOG S: -2.52
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 5