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

• ChemBase ID: 818645
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CCn1nccc1C
• Canonical SMILES: O=C(CCn1nccc1C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C17H23N5O/c1-12-3-7-21-22(12)8-5-17(23)20-11-16-13(2)19-10-14-9-18-6-4-15(14)16/h3,7,10,18H,4-6,8-9,11H2,1-2H3,(H,20,23)
• InChIKey: ZPDJVTHKESZGMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.271268
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.06043
• LogD (pH = 7.4): -1.5278131
• Log P: -0.031195112
• Molar Refractivity: 101.2188 cm^3
• Polarizability: 34.17035 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.38
• LOG S: -1.17
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5