1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 593656
• Molecular Formular: C26H25FN6O
• Molecular Mass: 456.5147032
• Monoisotopic Mass: 456.20738767
• SMILES: n1(c(c(cn1)C(=O)NCc1cc2c(N(CCC2)C)cc1)C)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C)c1nccc(n1)c1ccccc1F)NCc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C26H25FN6O/c1-17-21(25(34)29-15-18-9-10-24-19(14-18)6-5-13-32(24)2)16-30-33(17)26-28-12-11-23(31-26)20-7-3-4-8-22(20)27/h3-4,7-12,14,16H,5-6,13,15H2,1-2H3,(H,29,34)
• InChIKey: YVHRANYBIDBIPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]pyrazole-4-carboxamide
• Synonyms: 1-[4-(2-fluorophenyl)-2-pyrimidinyl]-5-methyl-N-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.621608
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.4855714
• LogD (pH = 7.4): 4.579628
• Log P: 4.5809693
• Molar Refractivity: 132.0872 cm^3
• Polarizability: 49.294407 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.54
• LOG S: -7.65
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5