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

• ChemBase ID: 623207
• Molecular Formular: C18H30N4O4
• Molecular Mass: 366.4552
• Monoisotopic Mass: 366.22670546
• SMILES: c12c(nn(c1CCN(C2)CC(=O)OC)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)CC(=O)OC)CCC(C)C
• InChI: InChI=1S/C18H30N4O4/c1-13(2)5-9-22-15-6-8-21(12-16(23)26-4)11-14(15)17(20-22)18(24)19-7-10-25-3/h13H,5-12H2,1-4H3,(H,19,24)
• InChIKey: DZOFARSNIAKISY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.083195
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.61808264
• LogD (pH = 7.4): 0.72020686
• Log P: 0.7216775
• Molar Refractivity: 110.7241 cm^3
• Polarizability: 37.907894 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.53
• LOG S: -3.24
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 7