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

• ChemBase ID: 454106
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(c(n[nH]c1)c1cc(ccc1)C)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H23N5O/c1-13-4-3-5-15(8-13)20-19(12-25-26-20)21(27)24-11-18-14(2)23-10-16-9-22-7-6-17(16)18/h3-5,8,10,12,22H,6-7,9,11H2,1-2H3,(H,24,27)(H,25,26)
• InChIKey: SAWSVIUOLSZRLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.928255
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8942113
• LogD (pH = 7.4): 0.6379146
• Log P: 1.8553872
• Molar Refractivity: 107.1307 cm^3
• Polarizability: 41.23893 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: 1.69
• LOG S: -1.98
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 4