N-({3-methyl-7-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide

• ChemBase ID: 385570
• Molecular Formular: C26H25N5O3
• Molecular Mass: 455.5084
• Monoisotopic Mass: 455.19573969
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)Cc2c(c(CNC(=O)c3occc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccco1)C)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C26H25N5O3/c1-18-23(15-28-25(32)24-7-3-12-34-24)22-8-11-30(17-21(22)14-27-18)26(33)20-6-2-5-19(13-20)16-31-10-4-9-29-31/h2-7,9-10,12-14H,8,11,15-17H2,1H3,(H,28,32)
• InChIKey: VDZMXOHDSAOOKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-methyl-7-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide
• IUPAC Traditional name: N-({3-methyl-7-[3-(pyrazol-1-ylmethyl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide
• Synonyms: N-({3-methyl-7-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.93731
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7897503
• LogD (pH = 7.4): 1.9579924
• Log P: 1.9606669
• Molar Refractivity: 139.7812 cm^3
• Polarizability: 47.72389 Å^3
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.77
• LOG S: -6.15
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 6