2-(1-methyl-1H-pyrazol-4-yl)-N-(propan-2-yl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide

• ChemBase ID: 791380
• Molecular Formular: C23H23N5O
• Molecular Mass: 385.46162
• Monoisotopic Mass: 385.19026038
• SMILES: C(=O)(c1cc(c2cn(nc2)C)nc2c1cccc2)N(Cc1cnccc1)C(C)C
• Canonical SMILES: Cn1ncc(c1)c1nc2ccccc2c(c1)C(=O)N(C(C)C)Cc1cccnc1
• InChI: InChI=1S/C23H23N5O/c1-16(2)28(14-17-7-6-10-24-12-17)23(29)20-11-22(18-13-25-27(3)15-18)26-21-9-5-4-8-19(20)21/h4-13,15-16H,14H2,1-3H3
• InChIKey: YGUZBCJPSGEMAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrazol-4-yl)-N-(propan-2-yl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
• IUPAC Traditional name: N-isopropyl-2-(1-methylpyrazol-4-yl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
• Synonyms: N-isopropyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 3.1700122
• Molar Refractivity: 124.1418 cm^3
• Polarizability: 45.4207 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.097689
• LogD (pH = 7.4): 3.169002

供应商提供(Chembridge)

• Log P: 2.81
• LOG S: -3.11
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0