N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase ID: 521288
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1n[nH]c3c1CCC3)CCNC2
• InChI: InChI=1S/C17H21N5O/c1-10-14(12-5-6-18-7-11(12)8-19-10)9-20-17(23)16-13-3-2-4-15(13)21-22-16/h8,18H,2-7,9H2,1H3,(H,20,23)(H,21,22)
• InChIKey: GRSKKJBDGCZYIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• Synonyms: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.95479
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.2830622
• LogD (pH = 7.4): -0.7508152
• Log P: 0.74578387
• Molar Refractivity: 89.866 cm^3
• Polarizability: 33.163574 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.21
• LOG S: -1.3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 3