N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-methyl-1,6-naphthyridine-3-carboxamide

• ChemBase ID: 325585
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c1(NC(=O)c2c(nc3c(c2)cncc3)C)c(cnn1CCCC)C
• Canonical SMILES: CCCCn1ncc(c1NC(=O)c1cc2cnccc2nc1C)C
• InChI: InChI=1S/C18H21N5O/c1-4-5-8-23-17(12(2)10-20-23)22-18(24)15-9-14-11-19-7-6-16(14)21-13(15)3/h6-7,9-11H,4-5,8H2,1-3H3,(H,22,24)
• InChIKey: SKZXBDIOMKTQQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-methyl-1,6-naphthyridine-3-carboxamide
• IUPAC Traditional name: N-(2-butyl-4-methylpyrazol-3-yl)-2-methyl-1,6-naphthyridine-3-carboxamide
• Synonyms: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-methyl-1,6-naphthyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.09338
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4897335
• LogD (pH = 7.4): 2.4909382
• Log P: 2.4909544
• Molar Refractivity: 105.0189 cm^3
• Polarizability: 36.281883 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.83
• LOG S: -3.12
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5