2-methyl-3-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1,8-naphthyridine

• ChemBase ID: 339453
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(C(=O)N2CCC(c3cc(n[nH]3)C(C)C)CC2)c(nc2c(c1)cccn2)C
• Canonical SMILES: O=C(c1cc2cccnc2nc1C)N1CCC(CC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C21H25N5O/c1-13(2)18-12-19(25-24-18)15-6-9-26(10-7-15)21(27)17-11-16-5-4-8-22-20(16)23-14(17)3/h4-5,8,11-13,15H,6-7,9-10H2,1-3H3,(H,24,25)
• InChIKey: LTPVVOBKOMVHGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1,8-naphthyridine
• IUPAC Traditional name: 3-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-2-methyl-1,8-naphthyridine
• Synonyms: 3-{[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-2-methyl-1,8-naphthyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.736057
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4591112
• LogD (pH = 7.4): 2.459898
• Log P: 2.459908
• Molar Refractivity: 107.0789 cm^3
• Polarizability: 40.297474 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.32
• LOG S: -3.83
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3