methyl 3-[4-(2-amino-3-cyano-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl)-1H-pyrazol-1-yl]propanoate

• ChemBase ID: 442582
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: c1(c2c(c(nc3c2CNCC3)N)C#N)cn(nc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCn1ncc(c1)c1c(C#N)c(N)nc2c1CNCC2
• InChI: InChI=1S/C16H18N6O2/c1-24-14(23)3-5-22-9-10(7-20-22)15-11(6-17)16(18)21-13-2-4-19-8-12(13)15/h7,9,19H,2-5,8H2,1H3,(H2,18,21)
• InChIKey: ZQFXSQVNXRICRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[4-(2-amino-3-cyano-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl)-1H-pyrazol-1-yl]propanoate
• IUPAC Traditional name: methyl 3-[4-(2-amino-3-cyano-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl)pyrazol-1-yl]propanoate
• Synonyms: methyl 3-[4-(2-amino-3-cyano-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl)-1H-pyrazol-1-yl]propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.414328
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.1578343
• LogD (pH = 7.4): -1.8031937
• Log P: -0.05876257
• Molar Refractivity: 100.2091 cm^3
• Polarizability: 34.543545 Å^3
• Polar Surface Area: 118.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.43
• LOG S: -1.2
• Polar Surface Area: 118.85 Å^2
• Rotatable Bonds: 5