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

• ChemBase ID: 355941
• Molecular Formular: C25H29N5O2
• Molecular Mass: 431.53006
• Monoisotopic Mass: 431.23212519
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1c2c(CN(C(=O)c3ccc(cc3)C)CC2)cnc1C
• Canonical SMILES: CCc1cc(n(n1)C)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C25H29N5O2/c1-5-20-12-23(29(4)28-20)24(31)27-14-22-17(3)26-13-19-15-30(11-10-21(19)22)25(32)18-8-6-16(2)7-9-18/h6-9,12-13H,5,10-11,14-15H2,1-4H3,(H,27,31)
• InChIKey: SRRISPOAOBUVSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.462265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2703846
• LogD (pH = 7.4): 2.4386015
• Log P: 2.4412756
• Molar Refractivity: 136.9148 cm^3
• Polarizability: 46.62189 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.69
• LOG S: -6.97
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4