2-methoxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 506578
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1cc2CCCc2nc1OC
• InChI: InChI=1S/C16H20N4O3/c1-22-9-12-7-11(19-20-12)8-17-15(21)13-6-10-4-3-5-14(10)18-16(13)23-2/h6-7H,3-5,8-9H2,1-2H3,(H,17,21)(H,19,20)
• InChIKey: UKMVCDQAWSDOEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: 2-methoxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: 2-methoxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.764177
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0536023
• LogD (pH = 7.4): 1.0541588
• Log P: 1.0541843
• Molar Refractivity: 86.3327 cm^3
• Polarizability: 32.0903 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.54
• LOG S: -2.82
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 6