N-cyclopropyl-7-fluoro-2-methyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]quinoline-4-carboxamide

• ChemBase ID: 750145
• Molecular Formular: C21H23FN4O
• Molecular Mass: 366.4319232
• Monoisotopic Mass: 366.1855896
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1c2c(nc(c1)C)cc(cc2)F)C1CC1
• Canonical SMILES: Cc1nc2cc(F)ccc2c(c1)C(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H23FN4O/c1-12-9-18(17-8-5-15(22)10-20(17)23-12)21(27)26(16-6-7-16)11-19-13(2)24-25(4)14(19)3/h5,8-10,16H,6-7,11H2,1-4H3
• InChIKey: TXSYMYVRJFTUNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-7-fluoro-2-methyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]quinoline-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-7-fluoro-2-methyl-N-[(trimethylpyrazol-4-yl)methyl]quinoline-4-carboxamide
• Synonyms: N-cyclopropyl-7-fluoro-2-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.648615
• LogD (pH = 7.4): 2.6517541
• Log P: 2.6517942
• Molar Refractivity: 114.1274 cm^3
• Polarizability: 39.512592 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.18
• LOG S: -3.73
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4