methyl 3-{3-[(2-methoxyethyl)carbamoyl]-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propanoate

• ChemBase ID: 381325
• Molecular Formular: C19H32N4O4
• Molecular Mass: 380.48178
• Monoisotopic Mass: 380.24235552
• SMILES: c12c(nn(c1CCN(C2)CCC(=O)OC)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CCC(=O)OC)CC2)CCC(C)C
• InChI: InChI=1S/C19H32N4O4/c1-14(2)5-11-23-16-6-9-22(10-7-17(24)27-4)13-15(16)18(21-23)19(25)20-8-12-26-3/h14H,5-13H2,1-4H3,(H,20,25)
• InChIKey: YFORULYTJINMFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{3-[(2-methoxyethyl)carbamoyl]-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propanoate
• IUPAC Traditional name: methyl 3-{3-[(2-methoxyethyl)carbamoyl]-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propanoate
• Synonyms: methyl 3-[3-{[(2-methoxyethyl)amino]carbonyl}-1-(3-methylbutyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.083323
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.56723183
• LogD (pH = 7.4): 0.8081783
• Log P: 0.95869017
• Molar Refractivity: 115.4235 cm^3
• Polarizability: 39.740757 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.75
• LOG S: -3.81
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 8