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

• ChemBase ID: 449520
• Molecular Formular: C20H20FN5O
• Molecular Mass: 365.4041032
• Monoisotopic Mass: 365.16518851
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H20FN5O/c1-12-17(16-5-6-22-8-14(16)9-23-12)10-24-20(27)18-11-25-26-19(18)13-3-2-4-15(21)7-13/h2-4,7,9,11,22H,5-6,8,10H2,1H3,(H,24,27)(H,25,26)
• InChIKey: ZNMLLTVBDIGGSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.675093
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2649208
• LogD (pH = 7.4): 0.2670861
• Log P: 1.4620757
• Molar Refractivity: 102.3059 cm^3
• Polarizability: 39.113388 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.25
• LOG S: -1.63
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 4