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

• ChemBase ID: 551455
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(cn(nc1)Cc1ccccc1)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1cnn(c1)Cc1ccccc1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H23N5O/c1-15-20(19-7-8-22-9-17(19)10-23-15)12-24-21(27)18-11-25-26(14-18)13-16-5-3-2-4-6-16/h2-6,10-11,14,22H,7-9,12-13H2,1H3,(H,24,27)
• InChIKey: SBOXJZUAXMQVGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.897284
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5925512
• LogD (pH = 7.4): -0.060297236
• Log P: 1.4363035
• Molar Refractivity: 117.1539 cm^3
• Polarizability: 39.86559 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.08
• LOG S: -1.46
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5